GENERAL INFO

Title: 000097551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62960
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: -685.363065386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3375 -0.9784 0.0014 6.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5122 -87.5211 -87.1523 -12.5000 -0.0127 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -685.363072195 Eh
Zero-point correction 0.209768 Eh
Thermal correction to Energy 0.223658 Eh
Thermal correction to Enthalpy 0.224602 Eh
Thermal correction to Gibbs Free Energy 0.169390 Eh
Sum of electronic and zero-point Energies -685.153304 Eh
Sum of electronic and thermal Energies -685.139415 Eh
Sum of electronic and thermal Enthalpies -685.138471 Eh
Sum of electronic and thermal Free Energies -685.193683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3613 -0.8085 -0.0014 6.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4077 -88.3155 -87.1523 12.3631 -0.0119 0.0017

Report data Creative Commons License
This HTML file Creative Commons License