GENERAL INFO

Title: 000102680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.229145928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5639 1.6217 1.0132 3.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0065 -67.9577 -67.5708 -7.7321 -2.8650 -1.2773

JOB |

Energies

Energy Value Units
SCF Done: -465.229167472 Eh
Zero-point correction 0.233661 Eh
Thermal correction to Energy 0.245850 Eh
Thermal correction to Enthalpy 0.246794 Eh
Thermal correction to Gibbs Free Energy 0.196338 Eh
Sum of electronic and zero-point Energies -464.995506 Eh
Sum of electronic and thermal Energies -464.983318 Eh
Sum of electronic and thermal Enthalpies -464.982374 Eh
Sum of electronic and thermal Free Energies -465.032830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4896 1.7293 -1.0205 3.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3286 -68.7046 -67.5810 8.0968 -2.8381 1.4270

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