GENERAL INFO

Title: 000082197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.080694027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1607 -5.0750 -0.0006 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6866 -71.3695 -81.6227 2.4255 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -592.080698967 Eh
Zero-point correction 0.188857 Eh
Thermal correction to Energy 0.201273 Eh
Thermal correction to Enthalpy 0.202217 Eh
Thermal correction to Gibbs Free Energy 0.149732 Eh
Sum of electronic and zero-point Energies -591.891842 Eh
Sum of electronic and thermal Energies -591.879426 Eh
Sum of electronic and thermal Enthalpies -591.878482 Eh
Sum of electronic and thermal Free Energies -591.930967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1828 -5.0699 -0.0006 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7993 -71.5672 -81.6228 2.7064 0.0003 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License