GENERAL INFO

Title: 000135320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 5
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: -1264.14961789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5396 -0.5803 -1.2064 8.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7914 -157.8041 -157.7606 -36.8047 16.1323 -3.7322

JOB |

Energies

Energy Value Units
SCF Done: -1264.14963800 Eh
Zero-point correction 0.472249 Eh
Thermal correction to Energy 0.503340 Eh
Thermal correction to Enthalpy 0.504284 Eh
Thermal correction to Gibbs Free Energy 0.406029 Eh
Sum of electronic and zero-point Energies -1263.677389 Eh
Sum of electronic and thermal Energies -1263.646298 Eh
Sum of electronic and thermal Enthalpies -1263.645354 Eh
Sum of electronic and thermal Free Energies -1263.743609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5613 0.1060 -1.1889 8.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0359 -158.4051 -158.6358 -40.3859 -6.7847 3.6831

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