GENERAL INFO

Title: 000054486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34771
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: -1036.53094564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 4.1435 2.1165 4.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2456 -136.6845 -140.3796 4.1478 0.9063 3.2706

JOB |

Energies

Energy Value Units
SCF Done: -1036.53092895 Eh
Zero-point correction 0.435470 Eh
Thermal correction to Energy 0.459259 Eh
Thermal correction to Enthalpy 0.460203 Eh
Thermal correction to Gibbs Free Energy 0.378431 Eh
Sum of electronic and zero-point Energies -1036.095459 Eh
Sum of electronic and thermal Energies -1036.071670 Eh
Sum of electronic and thermal Enthalpies -1036.070726 Eh
Sum of electronic and thermal Free Energies -1036.152498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3809 4.1994 1.9864 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5688 -136.7641 -140.5696 5.2253 0.9574 3.0591

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