GENERAL INFO

Title: 000287909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.821015064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4364 -5.0975 3.4677 6.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8807 -109.3961 -109.7035 1.4075 3.5440 -5.7293

JOB |

Energies

Energy Value Units
SCF Done: -838.821049004 Eh
Zero-point correction 0.256534 Eh
Thermal correction to Energy 0.273472 Eh
Thermal correction to Enthalpy 0.274416 Eh
Thermal correction to Gibbs Free Energy 0.209778 Eh
Sum of electronic and zero-point Energies -838.564515 Eh
Sum of electronic and thermal Energies -838.547577 Eh
Sum of electronic and thermal Enthalpies -838.546633 Eh
Sum of electronic and thermal Free Energies -838.611271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9239 6.0209 0.3456 6.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5036 -104.4956 -115.4358 -1.3851 -1.1423 -1.8240

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