GENERAL INFO

Title: 000022769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.724146619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2936 6.4404 -0.0932 6.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6071 -87.3162 -88.9490 -9.4266 0.3473 0.0972

JOB |

Energies

Energy Value Units
SCF Done: -707.724144624 Eh
Zero-point correction 0.240879 Eh
Thermal correction to Energy 0.256257 Eh
Thermal correction to Enthalpy 0.257201 Eh
Thermal correction to Gibbs Free Energy 0.198095 Eh
Sum of electronic and zero-point Energies -707.483266 Eh
Sum of electronic and thermal Energies -707.467888 Eh
Sum of electronic and thermal Enthalpies -707.466944 Eh
Sum of electronic and thermal Free Energies -707.526049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3587 -6.4175 0.0058 6.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1222 -87.3461 -88.9476 9.9198 0.0950 0.0171

Report data Creative Commons License
This HTML file Creative Commons License