GENERAL INFO

Title: 000232919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.441430582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0566 3.2662 -0.0901 3.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4027 -85.5738 -91.6041 -9.8058 0.2013 -0.0800

JOB |

Energies

Energy Value Units
SCF Done: -669.441427674 Eh
Zero-point correction 0.223677 Eh
Thermal correction to Energy 0.237933 Eh
Thermal correction to Enthalpy 0.238877 Eh
Thermal correction to Gibbs Free Energy 0.181396 Eh
Sum of electronic and zero-point Energies -669.217750 Eh
Sum of electronic and thermal Energies -669.203495 Eh
Sum of electronic and thermal Enthalpies -669.202551 Eh
Sum of electronic and thermal Free Energies -669.260032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 3.2681 0.0024 3.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9838 -86.1435 -91.6041 9.0382 -0.0036 -0.0312

Report data Creative Commons License
This HTML file Creative Commons License