GENERAL INFO

Title: 000001266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 N 5 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: -1425.69576034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1470 -6.8928 0.1762 8.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8583 -192.1201 -194.4316 -11.8803 9.8126 27.7734

JOB |

Energies

Energy Value Units
SCF Done: -1425.69583586 Eh
Zero-point correction 0.417860 Eh
Thermal correction to Energy 0.444124 Eh
Thermal correction to Enthalpy 0.445068 Eh
Thermal correction to Gibbs Free Energy 0.361734 Eh
Sum of electronic and zero-point Energies -1425.277976 Eh
Sum of electronic and thermal Energies -1425.251712 Eh
Sum of electronic and thermal Enthalpies -1425.250767 Eh
Sum of electronic and thermal Free Energies -1425.334102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3701 -6.7215 0.6999 8.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9027 -200.0615 -188.7090 12.5417 7.8564 -27.7858

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