GENERAL INFO

Title: 000178565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -1036.59519624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6302 0.9643 -0.8138 3.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3268 -140.8144 -141.5237 5.1482 -4.0724 5.9780

JOB |

Energies

Energy Value Units
SCF Done: -1036.59520701 Eh
Zero-point correction 0.431396 Eh
Thermal correction to Energy 0.456235 Eh
Thermal correction to Enthalpy 0.457179 Eh
Thermal correction to Gibbs Free Energy 0.374871 Eh
Sum of electronic and zero-point Energies -1036.163811 Eh
Sum of electronic and thermal Energies -1036.138972 Eh
Sum of electronic and thermal Enthalpies -1036.138028 Eh
Sum of electronic and thermal Free Energies -1036.220336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6001 1.0537 -0.8336 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4814 -140.5405 -141.7417 5.5537 -4.4769 5.9407

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