ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2616.22779464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4065 1.6197 1.2431 5.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.8176 -320.7659 -312.6830 4.0101 -11.6465 0.6193

JOB |

Energies

Energy Value Units
SCF Done: -2616.23703396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8617 -0.1093 1.7523 5.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.8015 -328.3754 -310.0433 -5.4807 -11.0696 -2.7405

JOB |

Energies

Energy Value Units
SCF Done: -2616.23703396 Eh
Zero-point correction 0.939096 Eh
Thermal correction to Energy 0.998913 Eh
Thermal correction to Enthalpy 0.999857 Eh
Thermal correction to Gibbs Free Energy 0.848489 Eh
Sum of electronic and zero-point Energies -2615.297938 Eh
Sum of electronic and thermal Energies -2615.238121 Eh
Sum of electronic and thermal Enthalpies -2615.237177 Eh
Sum of electronic and thermal Free Energies -2615.388545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8617 -0.1093 1.7523 5.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.8012 -328.3753 -310.0432 -5.4808 -11.0697 -2.7405

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