GENERAL INFO

Title: 000036346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23891
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: -1107.87346774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7258 -1.7753 -1.1872 2.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5645 -133.2087 -147.2990 5.0222 11.9052 -7.2978

JOB |

Energies

Energy Value Units
SCF Done: -1107.87339583 Eh
Zero-point correction 0.356804 Eh
Thermal correction to Energy 0.380204 Eh
Thermal correction to Enthalpy 0.381148 Eh
Thermal correction to Gibbs Free Energy 0.298149 Eh
Sum of electronic and zero-point Energies -1107.516592 Eh
Sum of electronic and thermal Energies -1107.493192 Eh
Sum of electronic and thermal Enthalpies -1107.492248 Eh
Sum of electronic and thermal Free Energies -1107.575247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5825 1.6190 -1.5515 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9389 -131.4788 -150.2405 2.6822 -11.5975 5.0540

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