GENERAL INFO

Title: 000185841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -668.602661948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0192 -2.9654 0.0116 8.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4291 -65.3425 -87.0522 -4.5504 0.8872 0.2349

JOB |

Energies

Energy Value Units
SCF Done: -668.602651585 Eh
Zero-point correction 0.215271 Eh
Thermal correction to Energy 0.228562 Eh
Thermal correction to Enthalpy 0.229506 Eh
Thermal correction to Gibbs Free Energy 0.174986 Eh
Sum of electronic and zero-point Energies -668.387381 Eh
Sum of electronic and thermal Energies -668.374090 Eh
Sum of electronic and thermal Enthalpies -668.373146 Eh
Sum of electronic and thermal Free Energies -668.427666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4427 -2.5897 -0.0042 8.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3269 -65.4044 -87.0763 5.5559 0.0124 -0.0081

Report data Creative Commons License
This HTML file Creative Commons License