GENERAL INFO

Title: 000291878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.583178279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6972 -4.3441 -0.2223 5.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0307 -88.7171 -106.1617 -1.4851 0.9658 -1.1002

JOB |

Energies

Energy Value Units
SCF Done: -761.583175469 Eh
Zero-point correction 0.224545 Eh
Thermal correction to Energy 0.239603 Eh
Thermal correction to Enthalpy 0.240548 Eh
Thermal correction to Gibbs Free Energy 0.181720 Eh
Sum of electronic and zero-point Energies -761.358630 Eh
Sum of electronic and thermal Energies -761.343572 Eh
Sum of electronic and thermal Enthalpies -761.342628 Eh
Sum of electronic and thermal Free Energies -761.401455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6301 4.3923 -0.3460 5.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6612 -88.7521 -106.2204 -1.5826 -0.5698 0.7749

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