GENERAL INFO

Title: 000156177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 1
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: -670.396945384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8742 2.1620 -1.3008 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9583 -84.6900 -97.7988 -9.6197 5.0291 -2.5380

JOB |

Energies

Energy Value Units
SCF Done: -670.396907068 Eh
Zero-point correction 0.232203 Eh
Thermal correction to Energy 0.245813 Eh
Thermal correction to Enthalpy 0.246757 Eh
Thermal correction to Gibbs Free Energy 0.192118 Eh
Sum of electronic and zero-point Energies -670.164704 Eh
Sum of electronic and thermal Energies -670.151094 Eh
Sum of electronic and thermal Enthalpies -670.150150 Eh
Sum of electronic and thermal Free Energies -670.204789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7976 -2.2936 1.3017 4.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9910 -85.7049 -97.7428 9.8820 -5.1085 -2.3549

Report data Creative Commons License
This HTML file Creative Commons License