GENERAL INFO

Title: 000038823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24702
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: -844.823414244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8525 -5.0837 -0.6309 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5228 -112.2302 -117.2771 -2.9506 0.4019 -1.4099

JOB |

Energies

Energy Value Units
SCF Done: -844.823385993 Eh
Zero-point correction 0.366840 Eh
Thermal correction to Energy 0.388397 Eh
Thermal correction to Enthalpy 0.389341 Eh
Thermal correction to Gibbs Free Energy 0.312615 Eh
Sum of electronic and zero-point Energies -844.456546 Eh
Sum of electronic and thermal Energies -844.434989 Eh
Sum of electronic and thermal Enthalpies -844.434045 Eh
Sum of electronic and thermal Free Energies -844.510771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4166 4.7182 0.6680 5.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3427 -112.9924 -117.4952 4.0138 0.6616 -1.7287

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