GENERAL INFO

Title: 000276152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O4
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: -1188.96138620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3739 -0.7659 0.6203 1.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1068 -155.7300 -157.9779 2.3382 -1.4745 6.3880

JOB |

Energies

Energy Value Units
SCF Done: -1188.96149405 Eh
Zero-point correction 0.476542 Eh
Thermal correction to Energy 0.500468 Eh
Thermal correction to Enthalpy 0.501412 Eh
Thermal correction to Gibbs Free Energy 0.422466 Eh
Sum of electronic and zero-point Energies -1188.484952 Eh
Sum of electronic and thermal Energies -1188.461027 Eh
Sum of electronic and thermal Enthalpies -1188.460082 Eh
Sum of electronic and thermal Free Energies -1188.539028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3643 0.9511 -0.3096 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1239 -160.3786 -153.3813 -2.3672 0.2895 5.4706

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