GENERAL INFO

Title: 000020922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.251167478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3560 -1.1609 -1.3567 1.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8829 -73.0417 -86.2181 1.5406 -7.1511 -1.0303

JOB |

Energies

Energy Value Units
SCF Done: -667.251147250 Eh
Zero-point correction 0.194926 Eh
Thermal correction to Energy 0.207894 Eh
Thermal correction to Enthalpy 0.208839 Eh
Thermal correction to Gibbs Free Energy 0.154316 Eh
Sum of electronic and zero-point Energies -667.056221 Eh
Sum of electronic and thermal Energies -667.043253 Eh
Sum of electronic and thermal Enthalpies -667.042309 Eh
Sum of electronic and thermal Free Energies -667.096831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2585 1.0309 -1.4789 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2136 -72.4843 -86.2350 3.7530 6.5295 0.0687

Report data Creative Commons License
This HTML file Creative Commons License