GENERAL INFO

Title: 000027660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.87623525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 -0.1678 3.1601 3.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
577.4144 -147.1661 -140.5916 -45.1056 -2.1104 -0.2333

JOB |

Energies

Energy Value Units
SCF Done: -1190.87625962 Eh
Zero-point correction 0.521485 Eh
Thermal correction to Energy 0.551251 Eh
Thermal correction to Enthalpy 0.552195 Eh
Thermal correction to Gibbs Free Energy 0.457144 Eh
Sum of electronic and zero-point Energies -1190.354775 Eh
Sum of electronic and thermal Energies -1190.325009 Eh
Sum of electronic and thermal Enthalpies -1190.324065 Eh
Sum of electronic and thermal Free Energies -1190.419115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0139 1.4415 1.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
578.5707 -148.3300 -141.4095 -34.6429 -0.1107 0.0008

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