GENERAL INFO

Title: 000289697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O4
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: -1187.71741462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3364 1.1436 0.2003 1.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8212 -142.9283 -161.6500 0.6697 -14.8605 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -1187.71738939 Eh
Zero-point correction 0.451874 Eh
Thermal correction to Energy 0.478740 Eh
Thermal correction to Enthalpy 0.479684 Eh
Thermal correction to Gibbs Free Energy 0.388344 Eh
Sum of electronic and zero-point Energies -1187.265515 Eh
Sum of electronic and thermal Energies -1187.238650 Eh
Sum of electronic and thermal Enthalpies -1187.237705 Eh
Sum of electronic and thermal Free Energies -1187.329045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 -1.1438 -0.1538 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8987 -143.1047 -162.4962 0.7124 13.3057 -0.7695

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