GENERAL INFO

Title: 000002480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 2
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: -962.590497655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9368 -1.5433 -3.5765 4.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0968 -135.9822 -133.5280 11.8435 5.1700 -1.4948

JOB |

Energies

Energy Value Units
SCF Done: -962.590508763 Eh
Zero-point correction 0.451606 Eh
Thermal correction to Energy 0.475900 Eh
Thermal correction to Enthalpy 0.476845 Eh
Thermal correction to Gibbs Free Energy 0.395100 Eh
Sum of electronic and zero-point Energies -962.138903 Eh
Sum of electronic and thermal Energies -962.114608 Eh
Sum of electronic and thermal Enthalpies -962.113664 Eh
Sum of electronic and thermal Free Energies -962.195409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2433 -1.8211 3.1560 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7759 -132.2894 -138.6321 -4.9321 -9.9024 -0.1114

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