GENERAL INFO

Title: 000017481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -707.482388599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5135 1.8834 -1.9160 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0193 -86.2953 -100.6426 -6.7866 5.2465 -0.5728

JOB |

Energies

Energy Value Units
SCF Done: -707.482335386 Eh
Zero-point correction 0.229744 Eh
Thermal correction to Energy 0.244340 Eh
Thermal correction to Enthalpy 0.245285 Eh
Thermal correction to Gibbs Free Energy 0.186754 Eh
Sum of electronic and zero-point Energies -707.252591 Eh
Sum of electronic and thermal Energies -707.237995 Eh
Sum of electronic and thermal Enthalpies -707.237051 Eh
Sum of electronic and thermal Free Energies -707.295581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2888 -2.4961 1.2716 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1410 -85.9618 -99.2841 8.8809 -3.7603 3.1874

Report data Creative Commons License
This HTML file Creative Commons License