GENERAL INFO

Title: 000112700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -769.720713990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5429 -5.0927 -1.2514 5.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4972 -112.4175 -114.5770 12.2130 4.9679 2.2683

JOB |

Energies

Energy Value Units
SCF Done: -769.720706604 Eh
Zero-point correction 0.364245 Eh
Thermal correction to Energy 0.384574 Eh
Thermal correction to Enthalpy 0.385519 Eh
Thermal correction to Gibbs Free Energy 0.312853 Eh
Sum of electronic and zero-point Energies -769.356461 Eh
Sum of electronic and thermal Energies -769.336132 Eh
Sum of electronic and thermal Enthalpies -769.335188 Eh
Sum of electronic and thermal Free Energies -769.407854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 -5.0804 1.2588 5.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7560 -112.8817 -114.7473 -12.8970 4.7941 -1.9108

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