GENERAL INFO

Title: 000077750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.797618962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9360 0.2876 -0.3200 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8550 -67.7603 -72.4113 -16.8156 -1.7585 -1.2951

JOB |

Energies

Energy Value Units
SCF Done: -552.797634030 Eh
Zero-point correction 0.159911 Eh
Thermal correction to Energy 0.171557 Eh
Thermal correction to Enthalpy 0.172501 Eh
Thermal correction to Gibbs Free Energy 0.121991 Eh
Sum of electronic and zero-point Energies -552.637723 Eh
Sum of electronic and thermal Energies -552.626077 Eh
Sum of electronic and thermal Enthalpies -552.625133 Eh
Sum of electronic and thermal Free Energies -552.675643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9528 -0.2180 0.0541 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0999 -72.1136 -72.0560 -16.9137 0.0764 -0.0217

Report data Creative Commons License
This HTML file Creative Commons License