GENERAL INFO

Title: 000207530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -788.319451887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7582 1.5562 1.0158 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4830 -113.5884 -104.4725 1.4734 5.1014 -8.9516

JOB |

Energies

Energy Value Units
SCF Done: -788.319476353 Eh
Zero-point correction 0.329204 Eh
Thermal correction to Energy 0.347600 Eh
Thermal correction to Enthalpy 0.348544 Eh
Thermal correction to Gibbs Free Energy 0.280913 Eh
Sum of electronic and zero-point Energies -787.990273 Eh
Sum of electronic and thermal Energies -787.971876 Eh
Sum of electronic and thermal Enthalpies -787.970932 Eh
Sum of electronic and thermal Free Energies -788.038563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9660 -1.7007 0.4530 2.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7322 -118.5960 -100.5006 -2.1009 -3.1120 4.4544

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