GENERAL INFO

Title: 000050775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.654868811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3193 2.3111 -1.0639 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2541 -115.7307 -111.7686 -11.3151 3.7950 -0.7209

JOB |

Energies

Energy Value Units
SCF Done: -843.654945841 Eh
Zero-point correction 0.347807 Eh
Thermal correction to Energy 0.366583 Eh
Thermal correction to Enthalpy 0.367528 Eh
Thermal correction to Gibbs Free Energy 0.298328 Eh
Sum of electronic and zero-point Energies -843.307139 Eh
Sum of electronic and thermal Energies -843.288362 Eh
Sum of electronic and thermal Enthalpies -843.287418 Eh
Sum of electronic and thermal Free Energies -843.356618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2913 -1.2338 -2.2677 4.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1052 -114.5749 -112.9489 -7.7126 -9.9400 -1.6484

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