GENERAL INFO

Title: 000133070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -954.255612086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8993 -5.0399 -0.2785 7.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4586 -129.9763 -128.9291 -20.7960 0.9957 -2.9745

JOB |

Energies

Energy Value Units
SCF Done: -954.255684327 Eh
Zero-point correction 0.300871 Eh
Thermal correction to Energy 0.318444 Eh
Thermal correction to Enthalpy 0.319388 Eh
Thermal correction to Gibbs Free Energy 0.256032 Eh
Sum of electronic and zero-point Energies -953.954814 Eh
Sum of electronic and thermal Energies -953.937240 Eh
Sum of electronic and thermal Enthalpies -953.936296 Eh
Sum of electronic and thermal Free Energies -953.999653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7638 5.1538 -0.4776 7.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3419 -130.3438 -129.2633 -20.7137 0.0626 2.5197

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