GENERAL INFO

Title: 000058438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -844.834788618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 -2.0436 0.9936 2.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5517 -114.6845 -113.5311 4.2953 1.3730 4.6848

JOB |

Energies

Energy Value Units
SCF Done: -844.834728803 Eh
Zero-point correction 0.367558 Eh
Thermal correction to Energy 0.388930 Eh
Thermal correction to Enthalpy 0.389874 Eh
Thermal correction to Gibbs Free Energy 0.312059 Eh
Sum of electronic and zero-point Energies -844.467171 Eh
Sum of electronic and thermal Energies -844.445799 Eh
Sum of electronic and thermal Enthalpies -844.444854 Eh
Sum of electronic and thermal Free Energies -844.522669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4627 1.7932 -1.3585 2.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2628 -113.3254 -115.4065 -3.5478 -1.2745 4.5827

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