GENERAL INFO

Title: 000017451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.813428855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5300 2.1573 -0.0005 2.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3906 -61.2916 -68.1014 2.2663 -0.0007 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -514.813425434 Eh
Zero-point correction 0.156924 Eh
Thermal correction to Energy 0.167124 Eh
Thermal correction to Enthalpy 0.168068 Eh
Thermal correction to Gibbs Free Energy 0.120536 Eh
Sum of electronic and zero-point Energies -514.656502 Eh
Sum of electronic and thermal Energies -514.646302 Eh
Sum of electronic and thermal Enthalpies -514.645358 Eh
Sum of electronic and thermal Free Energies -514.692890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5433 -2.1540 0.0005 2.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5368 -61.2745 -68.1014 -1.8535 0.0007 0.0016

Report data Creative Commons License
This HTML file Creative Commons License