GENERAL INFO

Title: 000280112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H21N3
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: -1318.29047854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5241 -0.5981 -0.6590 2.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7645 -176.3512 -181.9339 7.4235 -0.4535 -10.3853

JOB |

Energies

Energy Value Units
SCF Done: -1318.29047211 Eh
Zero-point correction 0.421663 Eh
Thermal correction to Energy 0.447082 Eh
Thermal correction to Enthalpy 0.448026 Eh
Thermal correction to Gibbs Free Energy 0.364262 Eh
Sum of electronic and zero-point Energies -1317.868809 Eh
Sum of electronic and thermal Energies -1317.843390 Eh
Sum of electronic and thermal Enthalpies -1317.842446 Eh
Sum of electronic and thermal Free Energies -1317.926211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5496 0.0716 0.8076 2.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3840 -170.7530 -188.6272 -6.1008 -1.8397 -5.3119

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