GENERAL INFO

Title: 000279642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.715637720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9411 2.7343 0.7947 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4546 -144.5599 -134.0274 -7.6403 7.5749 2.4085

JOB |

Energies

Energy Value Units
SCF Done: -958.715600257 Eh
Zero-point correction 0.367728 Eh
Thermal correction to Energy 0.391053 Eh
Thermal correction to Enthalpy 0.391997 Eh
Thermal correction to Gibbs Free Energy 0.313734 Eh
Sum of electronic and zero-point Energies -958.347872 Eh
Sum of electronic and thermal Energies -958.324548 Eh
Sum of electronic and thermal Enthalpies -958.323604 Eh
Sum of electronic and thermal Free Energies -958.401866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9563 2.7759 -0.5590 4.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2359 -144.6237 -134.9068 5.9188 7.6896 -3.3143

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