GENERAL INFO

Title: 000015464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1
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: -640.439750780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7675 0.4592 0.8422 1.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9992 -101.6054 -96.4558 2.8256 0.6467 1.1056

JOB |

Energies

Energy Value Units
SCF Done: -640.439710630 Eh
Zero-point correction 0.365399 Eh
Thermal correction to Energy 0.383082 Eh
Thermal correction to Enthalpy 0.384026 Eh
Thermal correction to Gibbs Free Energy 0.316936 Eh
Sum of electronic and zero-point Energies -640.074312 Eh
Sum of electronic and thermal Energies -640.056629 Eh
Sum of electronic and thermal Enthalpies -640.055685 Eh
Sum of electronic and thermal Free Energies -640.122775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7515 -0.7949 -0.5587 1.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4620 -96.8282 -101.3241 0.6624 3.0932 1.6048

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