GENERAL INFO

Title: 000276011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.618365162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3026 -4.0002 0.0030 4.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4048 -85.9831 -91.8692 -4.1063 0.0015 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -686.618363332 Eh
Zero-point correction 0.232320 Eh
Thermal correction to Energy 0.246822 Eh
Thermal correction to Enthalpy 0.247766 Eh
Thermal correction to Gibbs Free Energy 0.189885 Eh
Sum of electronic and zero-point Energies -686.386043 Eh
Sum of electronic and thermal Energies -686.371542 Eh
Sum of electronic and thermal Enthalpies -686.370597 Eh
Sum of electronic and thermal Free Energies -686.428478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 4.0027 0.0012 4.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5894 -86.3069 -91.8691 -3.4474 -0.0069 -0.0074

Report data Creative Commons License
This HTML file Creative Commons License