GENERAL INFO

Title: 000006305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -685.460674884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6978 1.9640 1.9426 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4339 -79.4831 -88.6742 -4.4183 -1.6731 0.9580

JOB |

Energies

Energy Value Units
SCF Done: -685.460672698 Eh
Zero-point correction 0.213713 Eh
Thermal correction to Energy 0.227265 Eh
Thermal correction to Enthalpy 0.228209 Eh
Thermal correction to Gibbs Free Energy 0.171774 Eh
Sum of electronic and zero-point Energies -685.246960 Eh
Sum of electronic and thermal Energies -685.233408 Eh
Sum of electronic and thermal Enthalpies -685.232464 Eh
Sum of electronic and thermal Free Energies -685.288899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6519 1.9131 2.0084 2.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4848 -79.4573 -88.7092 -4.6243 -2.0209 1.2007

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