GENERAL INFO

Title: 000214404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O
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: -1110.97205659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3544 1.9569 0.2814 2.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9381 -147.4503 -159.3786 -1.5108 6.7155 -4.4360

JOB |

Energies

Energy Value Units
SCF Done: -1110.97202348 Eh
Zero-point correction 0.395155 Eh
Thermal correction to Energy 0.417638 Eh
Thermal correction to Enthalpy 0.418582 Eh
Thermal correction to Gibbs Free Energy 0.338967 Eh
Sum of electronic and zero-point Energies -1110.576868 Eh
Sum of electronic and thermal Energies -1110.554386 Eh
Sum of electronic and thermal Enthalpies -1110.553442 Eh
Sum of electronic and thermal Free Energies -1110.633057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 1.8574 -0.7199 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8029 -145.8857 -161.0487 3.5414 5.3495 1.5281

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