GENERAL INFO

Title: 000059556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.074323712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4042 1.0230 1.6054 12.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3191 -99.7350 -97.4444 -4.5179 -5.8936 4.5216

JOB |

Energies

Energy Value Units
SCF Done: -770.074185404 Eh
Zero-point correction 0.378987 Eh
Thermal correction to Energy 0.398508 Eh
Thermal correction to Enthalpy 0.399452 Eh
Thermal correction to Gibbs Free Energy 0.330235 Eh
Sum of electronic and zero-point Energies -769.695199 Eh
Sum of electronic and thermal Energies -769.675677 Eh
Sum of electronic and thermal Enthalpies -769.674733 Eh
Sum of electronic and thermal Free Energies -769.743951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1158 -3.1966 -0.6460 11.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5307 -93.9957 -102.8237 2.8363 0.9817 2.0438

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