GENERAL INFO

Title: 000064673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.447291905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0416 -4.1360 -0.8636 22.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7615 -106.4386 -125.4611 -20.1439 0.6024 2.8898

JOB |

Energies

Energy Value Units
SCF Done: -912.447304206 Eh
Zero-point correction 0.537254 Eh
Thermal correction to Energy 0.563781 Eh
Thermal correction to Enthalpy 0.564725 Eh
Thermal correction to Gibbs Free Energy 0.477106 Eh
Sum of electronic and zero-point Energies -911.910050 Eh
Sum of electronic and thermal Energies -911.883524 Eh
Sum of electronic and thermal Enthalpies -911.882579 Eh
Sum of electronic and thermal Free Energies -911.970198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1828 -4.2400 -0.1085 22.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5784 -106.0076 -125.7439 -20.3759 4.3663 0.9102

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