GENERAL INFO

Title: 000105078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86891
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: -799.639798164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5668 -2.2747 -0.0025 4.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4742 -95.5184 -107.9361 5.6845 -0.0005 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -799.639799498 Eh
Zero-point correction 0.230732 Eh
Thermal correction to Energy 0.244805 Eh
Thermal correction to Enthalpy 0.245749 Eh
Thermal correction to Gibbs Free Energy 0.189458 Eh
Sum of electronic and zero-point Energies -799.409068 Eh
Sum of electronic and thermal Energies -799.394994 Eh
Sum of electronic and thermal Enthalpies -799.394050 Eh
Sum of electronic and thermal Free Energies -799.450341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5720 2.2665 0.0025 4.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1634 -95.6609 -107.9361 -5.9679 -0.0017 0.0157

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