GENERAL INFO

Title: 000103009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83893
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: -520.526185564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4570 -0.4798 -0.0106 3.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5555 -73.6784 -69.8874 7.2420 0.1287 -0.0687

JOB |

Energies

Energy Value Units
SCF Done: -520.526199759 Eh
Zero-point correction 0.253978 Eh
Thermal correction to Energy 0.265752 Eh
Thermal correction to Enthalpy 0.266696 Eh
Thermal correction to Gibbs Free Energy 0.216510 Eh
Sum of electronic and zero-point Energies -520.272221 Eh
Sum of electronic and thermal Energies -520.260448 Eh
Sum of electronic and thermal Enthalpies -520.259504 Eh
Sum of electronic and thermal Free Energies -520.309690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3955 0.7735 0.2401 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2629 -74.7862 -70.3480 -8.1988 -2.5143 -1.5048

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