GENERAL INFO

Title: 000038083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -669.415635025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3907 4.3308 0.3537 7.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5848 -75.0339 -91.3104 -1.9308 -0.4166 1.9265

JOB |

Energies

Energy Value Units
SCF Done: -669.415614484 Eh
Zero-point correction 0.224003 Eh
Thermal correction to Energy 0.237806 Eh
Thermal correction to Enthalpy 0.238750 Eh
Thermal correction to Gibbs Free Energy 0.182845 Eh
Sum of electronic and zero-point Energies -669.191611 Eh
Sum of electronic and thermal Energies -669.177809 Eh
Sum of electronic and thermal Enthalpies -669.176864 Eh
Sum of electronic and thermal Free Energies -669.232770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7616 -3.6979 -0.5756 7.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0080 -76.5193 -91.3425 4.0295 0.0079 1.7614

Report data Creative Commons License
This HTML file Creative Commons License