GENERAL INFO

Title: 000160297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1334.71123705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6560 -1.9599 0.5295 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8936 -166.4798 -175.5096 28.5697 -17.2964 -0.2090

JOB |

Energies

Energy Value Units
SCF Done: -1334.71120675 Eh
Zero-point correction 0.435761 Eh
Thermal correction to Energy 0.463859 Eh
Thermal correction to Enthalpy 0.464803 Eh
Thermal correction to Gibbs Free Energy 0.370719 Eh
Sum of electronic and zero-point Energies -1334.275446 Eh
Sum of electronic and thermal Energies -1334.247348 Eh
Sum of electronic and thermal Enthalpies -1334.246404 Eh
Sum of electronic and thermal Free Energies -1334.340488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5747 -2.0908 -0.1056 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7055 -169.6666 -175.1047 -33.2085 -10.8078 -1.9020

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