GENERAL INFO

Title: 000250635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H24NP
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: -1589.87432922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6875 -8.0035 0.2109 8.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5733 -189.1513 -183.0440 -6.6261 -0.3175 -1.1513

JOB |

Energies

Energy Value Units
SCF Done: -1589.87446109 Eh
Zero-point correction 0.449299 Eh
Thermal correction to Energy 0.477148 Eh
Thermal correction to Enthalpy 0.478092 Eh
Thermal correction to Gibbs Free Energy 0.389957 Eh
Sum of electronic and zero-point Energies -1589.425162 Eh
Sum of electronic and thermal Energies -1589.397313 Eh
Sum of electronic and thermal Enthalpies -1589.396369 Eh
Sum of electronic and thermal Free Energies -1589.484504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3226 5.5802 -0.4364 8.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7792 -180.3158 -183.1746 -9.3019 2.0128 0.4077

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