GENERAL INFO

Title: 000030178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21038
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: -1189.05721458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9278 -0.1731 1.1255 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4201 -149.1639 -167.5480 5.4981 -3.8713 -5.1078

JOB |

Energies

Energy Value Units
SCF Done: -1189.05692241 Eh
Zero-point correction 0.476359 Eh
Thermal correction to Energy 0.501431 Eh
Thermal correction to Enthalpy 0.502375 Eh
Thermal correction to Gibbs Free Energy 0.418821 Eh
Sum of electronic and zero-point Energies -1188.580564 Eh
Sum of electronic and thermal Energies -1188.555492 Eh
Sum of electronic and thermal Enthalpies -1188.554548 Eh
Sum of electronic and thermal Free Energies -1188.638101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9244 0.1617 -1.1300 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1741 -149.3759 -167.6500 -5.4660 4.0681 -4.6449

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