GENERAL INFO

Title: 000063269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43845
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: -954.250047771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7160 -2.1166 3.2705 4.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6502 -126.1341 -128.9622 -3.2898 3.7384 -2.0470

JOB |

Energies

Energy Value Units
SCF Done: -954.250047333 Eh
Zero-point correction 0.295425 Eh
Thermal correction to Energy 0.314810 Eh
Thermal correction to Enthalpy 0.315754 Eh
Thermal correction to Gibbs Free Energy 0.246579 Eh
Sum of electronic and zero-point Energies -953.954623 Eh
Sum of electronic and thermal Energies -953.935237 Eh
Sum of electronic and thermal Enthalpies -953.934293 Eh
Sum of electronic and thermal Free Energies -954.003469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7069 1.8976 3.4067 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9659 -126.5708 -128.8708 -2.5132 -3.8425 2.0075

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