GENERAL INFO

Title: 000149011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84370
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: -799.560525951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 0.6092 2.1106 2.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9969 -92.9641 -104.9177 -2.1121 -6.3619 3.7282

JOB |

Energies

Energy Value Units
SCF Done: -799.560486611 Eh
Zero-point correction 0.228267 Eh
Thermal correction to Energy 0.243555 Eh
Thermal correction to Enthalpy 0.244500 Eh
Thermal correction to Gibbs Free Energy 0.182498 Eh
Sum of electronic and zero-point Energies -799.332219 Eh
Sum of electronic and thermal Energies -799.316931 Eh
Sum of electronic and thermal Enthalpies -799.315987 Eh
Sum of electronic and thermal Free Energies -799.377988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 -1.6191 -1.5891 2.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8781 -92.9194 -105.6420 4.0532 1.8359 -3.7591

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