GENERAL INFO

Title: 000101083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.892069165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1054 -1.4422 -0.2330 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6202 -67.7462 -66.7903 4.4556 -0.6410 -0.5217

JOB |

Energies

Energy Value Units
SCF Done: -478.892058526 Eh
Zero-point correction 0.178840 Eh
Thermal correction to Energy 0.189579 Eh
Thermal correction to Enthalpy 0.190524 Eh
Thermal correction to Gibbs Free Energy 0.141906 Eh
Sum of electronic and zero-point Energies -478.713218 Eh
Sum of electronic and thermal Energies -478.702479 Eh
Sum of electronic and thermal Enthalpies -478.701535 Eh
Sum of electronic and thermal Free Energies -478.750152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1165 -1.4316 0.1285 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7472 -67.7644 -66.7902 -4.3527 -0.5205 0.3947

Report data Creative Commons License
This HTML file Creative Commons License