GENERAL INFO

Title: 000002397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1412.10988089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7344 2.5612 -1.4789 7.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3534 -185.9269 -187.9315 6.5723 -12.0953 -6.2356

JOB |

Energies

Energy Value Units
SCF Done: -1412.10980566 Eh
Zero-point correction 0.474120 Eh
Thermal correction to Energy 0.501551 Eh
Thermal correction to Enthalpy 0.502495 Eh
Thermal correction to Gibbs Free Energy 0.414083 Eh
Sum of electronic and zero-point Energies -1411.635686 Eh
Sum of electronic and thermal Energies -1411.608255 Eh
Sum of electronic and thermal Enthalpies -1411.607311 Eh
Sum of electronic and thermal Free Energies -1411.695723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1991 -3.7351 1.3131 7.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7710 -186.4731 -192.7579 14.2944 0.3971 -2.5030

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