GENERAL INFO

Title: 000191494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.395971715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6072 -4.1539 -1.2775 5.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3680 -158.3453 -132.1682 8.1611 2.3622 -7.3550

JOB |

Energies

Energy Value Units
SCF Done: -995.395883642 Eh
Zero-point correction 0.341328 Eh
Thermal correction to Energy 0.360767 Eh
Thermal correction to Enthalpy 0.361711 Eh
Thermal correction to Gibbs Free Energy 0.293214 Eh
Sum of electronic and zero-point Energies -995.054556 Eh
Sum of electronic and thermal Energies -995.035117 Eh
Sum of electronic and thermal Enthalpies -995.034172 Eh
Sum of electronic and thermal Free Energies -995.102670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6258 -4.7499 0.6882 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9699 -161.7012 -131.3303 2.0677 -0.1642 5.8310

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