GENERAL INFO

Title: 000010363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7655
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: -465.250893973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9234 3.7284 -0.6400 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8224 -72.8735 -68.1636 7.0617 -1.6065 2.3311

JOB |

Energies

Energy Value Units
SCF Done: -465.250875731 Eh
Zero-point correction 0.235189 Eh
Thermal correction to Energy 0.247277 Eh
Thermal correction to Enthalpy 0.248221 Eh
Thermal correction to Gibbs Free Energy 0.197306 Eh
Sum of electronic and zero-point Energies -465.015687 Eh
Sum of electronic and thermal Energies -465.003599 Eh
Sum of electronic and thermal Enthalpies -465.002655 Eh
Sum of electronic and thermal Free Energies -465.053570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9095 -3.6521 -1.0260 4.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9121 -73.6842 -67.4771 -7.1315 -1.7852 -0.7363

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