GENERAL INFO

Title: 000288684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4
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: -1184.27047615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4127 3.4555 -0.7841 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7040 -144.3688 -153.8065 2.7699 12.8416 -1.7913

JOB |

Energies

Energy Value Units
SCF Done: -1184.27043144 Eh
Zero-point correction 0.387380 Eh
Thermal correction to Energy 0.410786 Eh
Thermal correction to Enthalpy 0.411730 Eh
Thermal correction to Gibbs Free Energy 0.329599 Eh
Sum of electronic and zero-point Energies -1183.883051 Eh
Sum of electronic and thermal Energies -1183.859646 Eh
Sum of electronic and thermal Enthalpies -1183.858702 Eh
Sum of electronic and thermal Free Energies -1183.940833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4609 3.4803 -0.6329 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0338 -145.0497 -152.6184 2.1682 14.3197 -1.2328

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