GENERAL INFO

Title: 000032111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 2
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: -799.466807280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 3.9677 2.2068 4.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7138 -112.3176 -104.5300 0.7981 2.8957 -8.2263

JOB |

Energies

Energy Value Units
SCF Done: -799.466766748 Eh
Zero-point correction 0.226378 Eh
Thermal correction to Energy 0.242315 Eh
Thermal correction to Enthalpy 0.243259 Eh
Thermal correction to Gibbs Free Energy 0.182107 Eh
Sum of electronic and zero-point Energies -799.240389 Eh
Sum of electronic and thermal Energies -799.224452 Eh
Sum of electronic and thermal Enthalpies -799.223508 Eh
Sum of electronic and thermal Free Energies -799.284660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0445 4.5199 0.3150 4.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7020 -117.6258 -99.4941 1.5803 2.5102 -1.6617

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