GENERAL INFO

Title: 000258423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161027
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: -669.312655990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0192 -3.7019 -1.2968 4.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9862 -98.6242 -86.3272 1.5759 1.7331 -1.9153

JOB |

Energies

Energy Value Units
SCF Done: -669.312665254 Eh
Zero-point correction 0.224356 Eh
Thermal correction to Energy 0.237349 Eh
Thermal correction to Enthalpy 0.238293 Eh
Thermal correction to Gibbs Free Energy 0.183334 Eh
Sum of electronic and zero-point Energies -669.088309 Eh
Sum of electronic and thermal Energies -669.075316 Eh
Sum of electronic and thermal Enthalpies -669.074372 Eh
Sum of electronic and thermal Free Energies -669.129332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1627 -3.8723 -0.2832 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0117 -98.6773 -86.1705 0.9089 1.4346 1.5496

Report data Creative Commons License
This HTML file Creative Commons License