GENERAL INFO

Title: 000042755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 26 N 4
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: -1375.96527247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0197 0.0092 0.0190 0.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7376 -168.3482 -203.0154 1.8853 -1.2436 -0.6306

JOB |

Energies

Energy Value Units
SCF Done: -1375.96521551 Eh
Zero-point correction 0.483895 Eh
Thermal correction to Energy 0.511349 Eh
Thermal correction to Enthalpy 0.512294 Eh
Thermal correction to Gibbs Free Energy 0.420896 Eh
Sum of electronic and zero-point Energies -1375.481320 Eh
Sum of electronic and thermal Energies -1375.453866 Eh
Sum of electronic and thermal Enthalpies -1375.452922 Eh
Sum of electronic and thermal Free Energies -1375.544320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 -0.0084 0.0188 0.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6710 -168.4630 -202.9699 -3.1070 1.1114 1.4234

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