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: -1227.49890431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5734 2.5489 -0.0015 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6649 -96.7903 -109.3284 5.9332 -0.0100 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1227.49890967 Eh
Zero-point correction 0.126376 Eh
Thermal correction to Energy 0.140174 Eh
Thermal correction to Enthalpy 0.141118 Eh
Thermal correction to Gibbs Free Energy 0.084457 Eh
Sum of electronic and zero-point Energies -1227.372534 Eh
Sum of electronic and thermal Energies -1227.358736 Eh
Sum of electronic and thermal Enthalpies -1227.357792 Eh
Sum of electronic and thermal Free Energies -1227.414453 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8814 -2.4593 0.0006 2.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3457 -96.5810 -109.3289 -4.8266 0.0022 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License