GENERAL INFO

Title: 000244713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O2
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: -1033.94014227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.3221 -0.0028 0.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9631 -144.0901 -146.1730 0.0330 3.9788 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1033.94009835 Eh
Zero-point correction 0.376210 Eh
Thermal correction to Energy 0.399097 Eh
Thermal correction to Enthalpy 0.400042 Eh
Thermal correction to Gibbs Free Energy 0.317151 Eh
Sum of electronic and zero-point Energies -1033.563888 Eh
Sum of electronic and thermal Energies -1033.541001 Eh
Sum of electronic and thermal Enthalpies -1033.540057 Eh
Sum of electronic and thermal Free Energies -1033.622947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0017 0.3219 0.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7042 -146.4342 -144.0741 -2.1269 -0.0017 0.0056

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