GENERAL INFO

Title: 000038119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 3
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: -1107.86584197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5639 1.2839 -2.1613 5.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6829 -122.0168 -153.1062 2.2200 -1.4651 4.0555

JOB |

Energies

Energy Value Units
SCF Done: -1107.86578072 Eh
Zero-point correction 0.359383 Eh
Thermal correction to Energy 0.381439 Eh
Thermal correction to Enthalpy 0.382383 Eh
Thermal correction to Gibbs Free Energy 0.304995 Eh
Sum of electronic and zero-point Energies -1107.506398 Eh
Sum of electronic and thermal Energies -1107.484342 Eh
Sum of electronic and thermal Enthalpies -1107.483398 Eh
Sum of electronic and thermal Free Energies -1107.560786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5277 -1.4351 -2.1451 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0905 -128.9649 -154.0705 10.3588 -0.4509 1.5968

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