GENERAL INFO

Title: 000058501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35387
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: -1187.09348207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3384 -0.6122 0.8287 2.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6320 -168.4477 -158.4995 9.1204 2.1926 -13.7023

JOB |

Energies

Energy Value Units
SCF Done: -1187.09344467 Eh
Zero-point correction 0.406883 Eh
Thermal correction to Energy 0.431200 Eh
Thermal correction to Enthalpy 0.432144 Eh
Thermal correction to Gibbs Free Energy 0.348144 Eh
Sum of electronic and zero-point Energies -1186.686561 Eh
Sum of electronic and thermal Energies -1186.662244 Eh
Sum of electronic and thermal Enthalpies -1186.661300 Eh
Sum of electronic and thermal Free Energies -1186.745301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2817 -0.0327 -1.1464 2.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5191 -163.3872 -166.4112 0.9289 2.4638 16.5694

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