GENERAL INFO

Title: 000129757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66986
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: -520.524911527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1919 3.2507 1.3650 3.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9230 -78.8515 -73.7994 8.1319 -0.2361 -2.7616

JOB |

Energies

Energy Value Units
SCF Done: -520.524865790 Eh
Zero-point correction 0.254795 Eh
Thermal correction to Energy 0.266293 Eh
Thermal correction to Enthalpy 0.267237 Eh
Thermal correction to Gibbs Free Energy 0.217402 Eh
Sum of electronic and zero-point Energies -520.270071 Eh
Sum of electronic and thermal Energies -520.258573 Eh
Sum of electronic and thermal Enthalpies -520.257629 Eh
Sum of electronic and thermal Free Energies -520.307463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 -3.3186 1.2090 3.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7921 -79.5152 -73.5907 8.3340 0.4990 2.3220

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