GENERAL INFO

Title: 000033200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 1
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: -731.596499813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4523 -1.1550 -1.5517 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5245 -90.3732 -107.8106 5.5516 -1.7943 -2.1787

JOB |

Energies

Energy Value Units
SCF Done: -731.596543600 Eh
Zero-point correction 0.357183 Eh
Thermal correction to Energy 0.376699 Eh
Thermal correction to Enthalpy 0.377643 Eh
Thermal correction to Gibbs Free Energy 0.307396 Eh
Sum of electronic and zero-point Energies -731.239361 Eh
Sum of electronic and thermal Energies -731.219845 Eh
Sum of electronic and thermal Enthalpies -731.218901 Eh
Sum of electronic and thermal Free Energies -731.289147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5546 -1.2191 -1.4674 1.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4033 -90.7362 -107.8552 5.9086 -0.3182 -2.4278

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