GENERAL INFO

Title: 000179690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 4 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: -1223.16120130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4145 1.1179 -1.0264 6.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2648 -162.4137 -160.9082 -31.2898 36.1329 7.0900

JOB |

Energies

Energy Value Units
SCF Done: -1223.16109088 Eh
Zero-point correction 0.475279 Eh
Thermal correction to Energy 0.503993 Eh
Thermal correction to Enthalpy 0.504937 Eh
Thermal correction to Gibbs Free Energy 0.409785 Eh
Sum of electronic and zero-point Energies -1222.685812 Eh
Sum of electronic and thermal Energies -1222.657098 Eh
Sum of electronic and thermal Enthalpies -1222.656154 Eh
Sum of electronic and thermal Free Energies -1222.751306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3479 1.6717 -0.5987 6.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9639 -169.7782 -156.6167 -41.7587 22.4126 5.7994

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