GENERAL INFO

Title: 000134435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 1 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: -1246.16867000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0847 -0.1551 -1.5833 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0149 -176.9030 -165.3267 4.9047 12.7136 -5.0815

JOB |

Energies

Energy Value Units
SCF Done: -1246.16876504 Eh
Zero-point correction 0.420368 Eh
Thermal correction to Energy 0.446585 Eh
Thermal correction to Enthalpy 0.447530 Eh
Thermal correction to Gibbs Free Energy 0.362505 Eh
Sum of electronic and zero-point Energies -1245.748397 Eh
Sum of electronic and thermal Energies -1245.722180 Eh
Sum of electronic and thermal Enthalpies -1245.721235 Eh
Sum of electronic and thermal Free Energies -1245.806260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9926 -0.1646 1.6410 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4693 -177.0368 -166.8223 -2.9598 10.7860 6.0719

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