GENERAL INFO

Title: 000046364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1262.29565141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1635 3.0255 -1.0409 3.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8574 -164.6351 -174.0010 -2.3979 -1.0090 0.2243

JOB |

Energies

Energy Value Units
SCF Done: -1262.29556988 Eh
Zero-point correction 0.413862 Eh
Thermal correction to Energy 0.438576 Eh
Thermal correction to Enthalpy 0.439520 Eh
Thermal correction to Gibbs Free Energy 0.354690 Eh
Sum of electronic and zero-point Energies -1261.881707 Eh
Sum of electronic and thermal Energies -1261.856994 Eh
Sum of electronic and thermal Enthalpies -1261.856050 Eh
Sum of electronic and thermal Free Energies -1261.940880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8290 2.4599 0.9298 3.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6060 -166.1388 -173.9072 5.5251 -1.0111 -0.1334

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