GENERAL INFO

Title: 000076875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 1
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -477.659076858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5577 -0.0045 -0.0001 0.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2226 -58.9716 -67.0493 1.3689 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -477.659071448 Eh
Zero-point correction 0.157485 Eh
Thermal correction to Energy 0.166553 Eh
Thermal correction to Enthalpy 0.167497 Eh
Thermal correction to Gibbs Free Energy 0.123153 Eh
Sum of electronic and zero-point Energies -477.501586 Eh
Sum of electronic and thermal Energies -477.492518 Eh
Sum of electronic and thermal Enthalpies -477.491574 Eh
Sum of electronic and thermal Free Energies -477.535918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5578 -0.0046 0.0001 0.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0611 -59.0152 -67.0494 -1.3337 -0.0004 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License