GENERAL INFO

Title: 000020255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1037.80156712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5057 1.8602 -0.0348 1.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5537 -149.1338 -149.7446 -1.6489 -0.8671 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -1037.80150159 Eh
Zero-point correction 0.459536 Eh
Thermal correction to Energy 0.483352 Eh
Thermal correction to Enthalpy 0.484296 Eh
Thermal correction to Gibbs Free Energy 0.403583 Eh
Sum of electronic and zero-point Energies -1037.341966 Eh
Sum of electronic and thermal Energies -1037.318150 Eh
Sum of electronic and thermal Enthalpies -1037.317206 Eh
Sum of electronic and thermal Free Energies -1037.397919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5640 -1.8049 -0.3744 1.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7787 -149.0120 -149.8724 2.2071 0.7210 -0.0972

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