GENERAL INFO

Title: 000123484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -520.514743933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7236 1.6060 0.1906 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7073 -73.9100 -74.8706 -1.7050 -0.4048 0.5127

JOB |

Energies

Energy Value Units
SCF Done: -520.514731048 Eh
Zero-point correction 0.249356 Eh
Thermal correction to Energy 0.262984 Eh
Thermal correction to Enthalpy 0.263928 Eh
Thermal correction to Gibbs Free Energy 0.209919 Eh
Sum of electronic and zero-point Energies -520.265375 Eh
Sum of electronic and thermal Energies -520.251747 Eh
Sum of electronic and thermal Enthalpies -520.250803 Eh
Sum of electronic and thermal Free Energies -520.304812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7029 1.6310 0.1635 2.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9184 -74.0247 -74.8662 -1.6490 -0.2510 0.5159

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