GENERAL INFO

Title: 000028951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22693
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: -769.650721528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6348 2.5721 1.7256 4.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0866 -114.1417 -114.5070 7.2522 7.9447 -1.6612

JOB |

Energies

Energy Value Units
SCF Done: -769.650760617 Eh
Zero-point correction 0.362616 Eh
Thermal correction to Energy 0.382582 Eh
Thermal correction to Enthalpy 0.383526 Eh
Thermal correction to Gibbs Free Energy 0.312712 Eh
Sum of electronic and zero-point Energies -769.288145 Eh
Sum of electronic and thermal Energies -769.268179 Eh
Sum of electronic and thermal Enthalpies -769.267234 Eh
Sum of electronic and thermal Free Energies -769.338048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5610 3.0329 0.8822 4.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6323 -115.2931 -113.9081 10.0907 3.9062 -1.9441

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