GENERAL INFO

Title: 000057291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36024
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: -844.816471417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8466 -1.6693 -1.3213 3.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5992 -110.0729 -116.4283 -12.2016 -3.0858 -3.1059

JOB |

Energies

Energy Value Units
SCF Done: -844.816449243 Eh
Zero-point correction 0.366864 Eh
Thermal correction to Energy 0.388143 Eh
Thermal correction to Enthalpy 0.389087 Eh
Thermal correction to Gibbs Free Energy 0.312741 Eh
Sum of electronic and zero-point Energies -844.449585 Eh
Sum of electronic and thermal Energies -844.428306 Eh
Sum of electronic and thermal Enthalpies -844.427362 Eh
Sum of electronic and thermal Free Energies -844.503709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7981 -2.0776 -0.6981 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6737 -117.6087 -109.5080 8.9876 8.3184 1.5458

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