GENERAL INFO

Title: 000092958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1411.34473412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4852 5.4653 2.3488 19.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
120.1773 -160.2169 -196.6062 49.3195 25.7101 11.7679

JOB |

Energies

Energy Value Units
SCF Done: -1411.34477746 Eh
Zero-point correction 0.462575 Eh
Thermal correction to Energy 0.491513 Eh
Thermal correction to Enthalpy 0.492457 Eh
Thermal correction to Gibbs Free Energy 0.399317 Eh
Sum of electronic and zero-point Energies -1410.882203 Eh
Sum of electronic and thermal Energies -1410.853264 Eh
Sum of electronic and thermal Enthalpies -1410.852320 Eh
Sum of electronic and thermal Free Energies -1410.945460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8107 -6.0085 0.9365 19.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
122.7948 -156.7783 -199.7963 52.7148 -14.5883 -2.3023

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