GENERAL INFO

Title: 000065520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -553.997730151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0904 1.9904 0.8426 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6586 -66.2038 -73.4933 -10.1405 4.2124 3.1235

JOB |

Energies

Energy Value Units
SCF Done: -553.997734180 Eh
Zero-point correction 0.182626 Eh
Thermal correction to Energy 0.194652 Eh
Thermal correction to Enthalpy 0.195596 Eh
Thermal correction to Gibbs Free Energy 0.144089 Eh
Sum of electronic and zero-point Energies -553.815108 Eh
Sum of electronic and thermal Energies -553.803082 Eh
Sum of electronic and thermal Enthalpies -553.802138 Eh
Sum of electronic and thermal Free Energies -553.853645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0693 -2.0551 0.7879 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1991 -66.5956 -73.6524 -10.1454 -4.0107 -3.1934

Report data Creative Commons License
This HTML file Creative Commons License