GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn06-c2-h2o/3e-pcy3-6cn06-c2-h2o-opt 3e_pcy3_6cn06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5815
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45BNO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2054.14956287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0912 -3.2994 2.1821 9.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6037 -253.4742 -259.9895 -11.9596 -29.7177 -4.6873

JOB |

Energies

Energy Value Units
SCF Done: -2054.14956287 Eh
Zero-point correction 0.691425 Eh
Thermal correction to Energy 0.733076 Eh
Thermal correction to Enthalpy 0.734020 Eh
Thermal correction to Gibbs Free Energy 0.615962 Eh
Sum of electronic and zero-point Energies -2053.458138 Eh
Sum of electronic and thermal Energies -2053.416487 Eh
Sum of electronic and thermal Enthalpies -2053.415543 Eh
Sum of electronic and thermal Free Energies -2053.533601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0911 -3.2994 2.1820 9.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6030 -253.4741 -259.9891 -11.9595 -29.7172 -4.6872

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