GENERAL INFO

Title: 000077763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.372076436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 1.8992 0.2745 2.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2959 -72.9606 -65.2788 9.4992 0.3626 1.0121

JOB |

Energies

Energy Value Units
SCF Done: -466.372065377 Eh
Zero-point correction 0.254790 Eh
Thermal correction to Energy 0.268752 Eh
Thermal correction to Enthalpy 0.269696 Eh
Thermal correction to Gibbs Free Energy 0.211962 Eh
Sum of electronic and zero-point Energies -466.117275 Eh
Sum of electronic and thermal Energies -466.103313 Eh
Sum of electronic and thermal Enthalpies -466.102369 Eh
Sum of electronic and thermal Free Energies -466.160103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8489 1.8776 0.3675 2.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8703 -72.7694 -65.2898 9.6394 1.0517 0.5251

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