GENERAL INFO

Title: 000180157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -686.405342887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6836 -0.1424 0.0006 14.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5763 -76.9739 -98.3127 8.6458 0.0048 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -686.405342124 Eh
Zero-point correction 0.220381 Eh
Thermal correction to Energy 0.233136 Eh
Thermal correction to Enthalpy 0.234081 Eh
Thermal correction to Gibbs Free Energy 0.181706 Eh
Sum of electronic and zero-point Energies -686.184961 Eh
Sum of electronic and thermal Energies -686.172206 Eh
Sum of electronic and thermal Enthalpies -686.171261 Eh
Sum of electronic and thermal Free Energies -686.223637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6841 -0.0864 -0.0006 14.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8407 -77.0455 -98.3127 -8.3119 0.0023 0.0015

Report data Creative Commons License
This HTML file Creative Commons License