ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1874.91834413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0783 6.1926 0.8966 6.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6501 -220.7190 -199.1073 4.0154 0.4327 0.3414

JOB |

Energies

Energy Value Units
SCF Done: -1874.92178990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7400 6.5682 0.6752 7.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7449 -221.5722 -199.8933 4.8228 0.2357 1.5088

JOB |

Energies

Energy Value Units
SCF Done: -1874.92178990 Eh
Zero-point correction 0.464308 Eh
Thermal correction to Energy 0.497613 Eh
Thermal correction to Enthalpy 0.498557 Eh
Thermal correction to Gibbs Free Energy 0.400470 Eh
Sum of electronic and zero-point Energies -1874.457482 Eh
Sum of electronic and thermal Energies -1874.424177 Eh
Sum of electronic and thermal Enthalpies -1874.423233 Eh
Sum of electronic and thermal Free Energies -1874.521319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7401 6.5681 0.6751 7.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7451 -221.5723 -199.8937 4.8229 0.2355 1.5087

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