GENERAL INFO

Title: 000129993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.650201138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7084 -0.4526 -1.1018 1.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0976 -79.0018 -78.5770 -6.1474 -4.0177 -3.5218

JOB |

Energies

Energy Value Units
SCF Done: -595.650225312 Eh
Zero-point correction 0.260606 Eh
Thermal correction to Energy 0.272298 Eh
Thermal correction to Enthalpy 0.273242 Eh
Thermal correction to Gibbs Free Energy 0.222927 Eh
Sum of electronic and zero-point Energies -595.389619 Eh
Sum of electronic and thermal Energies -595.377928 Eh
Sum of electronic and thermal Enthalpies -595.376984 Eh
Sum of electronic and thermal Free Energies -595.427299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7401 0.2964 -1.1337 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4724 -78.5833 -79.5035 -5.6988 4.6882 3.7432

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