GENERAL INFO

Title: 000058588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35283
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: -844.831674687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1140 -1.7094 -0.0351 3.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6888 -117.7418 -114.2701 -5.3360 4.3110 -1.6915

JOB |

Energies

Energy Value Units
SCF Done: -844.831629317 Eh
Zero-point correction 0.367452 Eh
Thermal correction to Energy 0.388607 Eh
Thermal correction to Enthalpy 0.389551 Eh
Thermal correction to Gibbs Free Energy 0.313767 Eh
Sum of electronic and zero-point Energies -844.464178 Eh
Sum of electronic and thermal Energies -844.443022 Eh
Sum of electronic and thermal Enthalpies -844.442078 Eh
Sum of electronic and thermal Free Energies -844.517863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1442 -1.5145 -0.6635 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7646 -115.8491 -115.7042 -6.2085 2.4186 -2.4463

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