GENERAL INFO

Title: 000025132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17701
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: -465.252180315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6015 -0.6845 0.4991 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6584 -65.8947 -65.7431 2.6270 -1.6771 0.5427

JOB |

Energies

Energy Value Units
SCF Done: -465.252232310 Eh
Zero-point correction 0.236280 Eh
Thermal correction to Energy 0.247193 Eh
Thermal correction to Enthalpy 0.248138 Eh
Thermal correction to Gibbs Free Energy 0.201356 Eh
Sum of electronic and zero-point Energies -465.015952 Eh
Sum of electronic and thermal Energies -465.005039 Eh
Sum of electronic and thermal Enthalpies -465.004095 Eh
Sum of electronic and thermal Free Energies -465.050876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5982 -0.6584 0.5549 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1510 -65.8457 -65.7824 2.5046 -1.9250 0.5581

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