GENERAL INFO

Title: 000283946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22N2O
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: -1339.26575720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3625 5.1841 -2.9303 6.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5916 -188.8197 -192.6432 6.7958 -3.1845 3.3503

JOB |

Energies

Energy Value Units
SCF Done: -1339.26576054 Eh
Zero-point correction 0.428273 Eh
Thermal correction to Energy 0.454500 Eh
Thermal correction to Enthalpy 0.455444 Eh
Thermal correction to Gibbs Free Energy 0.370492 Eh
Sum of electronic and zero-point Energies -1338.837487 Eh
Sum of electronic and thermal Energies -1338.811261 Eh
Sum of electronic and thermal Enthalpies -1338.810317 Eh
Sum of electronic and thermal Free Energies -1338.895269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2864 5.2459 2.8532 6.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3899 -189.4858 -192.4343 -6.4772 -2.9318 -3.4577

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