GENERAL INFO

Title: 000240822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4
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: -1185.36305153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9860 0.0798 -1.8569 2.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6647 -134.5447 -146.5388 -10.5111 1.9468 -9.5191

JOB |

Energies

Energy Value Units
SCF Done: -1185.36298474 Eh
Zero-point correction 0.404559 Eh
Thermal correction to Energy 0.429316 Eh
Thermal correction to Enthalpy 0.430261 Eh
Thermal correction to Gibbs Free Energy 0.347719 Eh
Sum of electronic and zero-point Energies -1184.958426 Eh
Sum of electronic and thermal Energies -1184.933668 Eh
Sum of electronic and thermal Enthalpies -1184.932724 Eh
Sum of electronic and thermal Free Energies -1185.015265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 0.7331 -1.7746 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8978 -146.9517 -149.2087 -14.0579 -3.5790 5.4154

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