GENERAL INFO

Title: 000065100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1187.59344675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0010 0.0039 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4657 -120.3552 -120.5469 0.5277 0.0460 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1187.59345320 Eh
Zero-point correction 0.420572 Eh
Thermal correction to Energy 0.443970 Eh
Thermal correction to Enthalpy 0.444914 Eh
Thermal correction to Gibbs Free Energy 0.368066 Eh
Sum of electronic and zero-point Energies -1187.172881 Eh
Sum of electronic and thermal Energies -1187.149483 Eh
Sum of electronic and thermal Enthalpies -1187.148539 Eh
Sum of electronic and thermal Free Energies -1187.225387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0014 -0.0691 0.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4647 -120.3558 -120.5464 -0.4439 0.0059 0.0003

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