GENERAL INFO

Title: 000032985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22108
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: -520.490295032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2592 0.9173 0.8525 1.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4248 -73.2528 -70.3717 -0.7867 0.4825 -1.8085

JOB |

Energies

Energy Value Units
SCF Done: -520.490260002 Eh
Zero-point correction 0.250573 Eh
Thermal correction to Energy 0.264109 Eh
Thermal correction to Enthalpy 0.265053 Eh
Thermal correction to Gibbs Free Energy 0.208168 Eh
Sum of electronic and zero-point Energies -520.239687 Eh
Sum of electronic and thermal Energies -520.226151 Eh
Sum of electronic and thermal Enthalpies -520.225207 Eh
Sum of electronic and thermal Free Energies -520.282093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1933 -0.7916 0.9854 1.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3756 -72.6269 -70.8922 -1.0135 -0.3255 2.0687

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