GENERAL INFO

Title: 000030204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 N 2 O 1
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: -1187.08402470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8696 1.7822 -1.1057 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8767 -154.3694 -150.7575 -7.5393 2.1833 3.1850

JOB |

Energies

Energy Value Units
SCF Done: -1187.08391293 Eh
Zero-point correction 0.406677 Eh
Thermal correction to Energy 0.430787 Eh
Thermal correction to Enthalpy 0.431731 Eh
Thermal correction to Gibbs Free Energy 0.349482 Eh
Sum of electronic and zero-point Energies -1186.677236 Eh
Sum of electronic and thermal Energies -1186.653126 Eh
Sum of electronic and thermal Enthalpies -1186.652182 Eh
Sum of electronic and thermal Free Energies -1186.734431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6870 1.8014 2.0448 2.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3810 -154.1031 -167.3059 2.1671 2.3175 -5.8646

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