GENERAL INFO

Title: 000250412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.766598748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.3447 0.0003 5.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1344 -88.2473 -108.6544 -0.0009 -8.8681 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -800.766598462 Eh
Zero-point correction 0.250947 Eh
Thermal correction to Energy 0.267130 Eh
Thermal correction to Enthalpy 0.268074 Eh
Thermal correction to Gibbs Free Energy 0.205421 Eh
Sum of electronic and zero-point Energies -800.515651 Eh
Sum of electronic and thermal Energies -800.499468 Eh
Sum of electronic and thermal Enthalpies -800.498524 Eh
Sum of electronic and thermal Free Energies -800.561178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.3446 0.0001 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0625 -88.8307 -108.7264 0.0007 8.8778 -0.0002

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