GENERAL INFO

Title: 000272337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H22N2
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: -1302.21324626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2270 0.7425 0.3754 1.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9549 -171.4287 -183.7499 1.7092 9.1459 5.3980

JOB |

Energies

Energy Value Units
SCF Done: -1302.21322526 Eh
Zero-point correction 0.431414 Eh
Thermal correction to Energy 0.456956 Eh
Thermal correction to Enthalpy 0.457900 Eh
Thermal correction to Gibbs Free Energy 0.373668 Eh
Sum of electronic and zero-point Energies -1301.781811 Eh
Sum of electronic and thermal Energies -1301.756270 Eh
Sum of electronic and thermal Enthalpies -1301.755325 Eh
Sum of electronic and thermal Free Energies -1301.839557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1360 0.9519 0.0418 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7598 -168.4579 -187.9074 -4.6100 4.9855 -1.4185

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