GENERAL INFO

Title: 000270272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.762638884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7438 -6.8562 5.0861 8.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0222 -101.5840 -98.4780 7.3680 -6.4088 1.3064

JOB |

Energies

Energy Value Units
SCF Done: -762.762633072 Eh
Zero-point correction 0.244956 Eh
Thermal correction to Energy 0.261012 Eh
Thermal correction to Enthalpy 0.261956 Eh
Thermal correction to Gibbs Free Energy 0.200200 Eh
Sum of electronic and zero-point Energies -762.517677 Eh
Sum of electronic and thermal Energies -762.501621 Eh
Sum of electronic and thermal Enthalpies -762.500677 Eh
Sum of electronic and thermal Free Energies -762.562433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 7.8869 -3.3327 8.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0545 -99.0436 -100.4904 9.1468 -3.6227 2.6748

Report data Creative Commons License
This HTML file Creative Commons License