GENERAL INFO

Title: 000252544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O2
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: -1186.12533456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9602 -1.7330 0.1194 1.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1770 -142.2951 -146.7135 -10.1391 -1.8198 -11.4902

JOB |

Energies

Energy Value Units
SCF Done: -1186.12524269 Eh
Zero-point correction 0.400175 Eh
Thermal correction to Energy 0.423796 Eh
Thermal correction to Enthalpy 0.424740 Eh
Thermal correction to Gibbs Free Energy 0.346935 Eh
Sum of electronic and zero-point Energies -1185.725068 Eh
Sum of electronic and thermal Energies -1185.701447 Eh
Sum of electronic and thermal Enthalpies -1185.700503 Eh
Sum of electronic and thermal Free Energies -1185.778308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 0.9166 0.3770 1.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3791 -135.5332 -152.6541 -9.3205 6.8882 -3.7845

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