ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1317.53938050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4891 -6.0527 4.5043 8.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4444 -135.7446 -132.1371 -12.9473 8.6977 6.6000

JOB |

Energies

Energy Value Units
SCF Done: -1317.53932337 Eh
Zero-point correction 0.355122 Eh
Thermal correction to Energy 0.378323 Eh
Thermal correction to Enthalpy 0.379267 Eh
Thermal correction to Gibbs Free Energy 0.299776 Eh
Sum of electronic and zero-point Energies -1317.184202 Eh
Sum of electronic and thermal Energies -1317.161001 Eh
Sum of electronic and thermal Enthalpies -1317.160056 Eh
Sum of electronic and thermal Free Energies -1317.239548 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6448 6.8266 3.9365 8.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3907 -137.7356 -131.0995 -14.0375 -7.1865 -6.5182

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