GENERAL INFO

Title: 000057269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36033
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: -844.831906228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7984 2.5366 -1.0318 2.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9515 -118.9246 -115.6436 9.0642 4.4143 1.0846

JOB |

Energies

Energy Value Units
SCF Done: -844.831773327 Eh
Zero-point correction 0.368153 Eh
Thermal correction to Energy 0.387573 Eh
Thermal correction to Enthalpy 0.388517 Eh
Thermal correction to Gibbs Free Energy 0.316990 Eh
Sum of electronic and zero-point Energies -844.463621 Eh
Sum of electronic and thermal Energies -844.444200 Eh
Sum of electronic and thermal Enthalpies -844.443256 Eh
Sum of electronic and thermal Free Energies -844.514783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7740 2.7025 -0.4832 2.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1658 -119.4728 -115.5961 7.1252 5.9518 0.1751

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