GENERAL INFO

Title: 000203180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 4
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: -1189.03800899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4390 -1.1767 -0.5118 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9421 -156.2865 -174.6802 4.3152 9.6777 -1.1744

JOB |

Energies

Energy Value Units
SCF Done: -1189.03787099 Eh
Zero-point correction 0.474286 Eh
Thermal correction to Energy 0.500249 Eh
Thermal correction to Enthalpy 0.501193 Eh
Thermal correction to Gibbs Free Energy 0.415106 Eh
Sum of electronic and zero-point Energies -1188.563585 Eh
Sum of electronic and thermal Energies -1188.537622 Eh
Sum of electronic and thermal Enthalpies -1188.536678 Eh
Sum of electronic and thermal Free Energies -1188.622765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3374 -1.2225 0.7963 2.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4990 -168.8820 -160.7439 15.0300 0.7136 -7.7889

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