GENERAL INFO

Title: 000102437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.405426749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3559 -0.0205 1.2946 1.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1207 -70.3180 -78.8279 -1.4121 -1.6629 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -540.405422827 Eh
Zero-point correction 0.238852 Eh
Thermal correction to Energy 0.251922 Eh
Thermal correction to Enthalpy 0.252866 Eh
Thermal correction to Gibbs Free Energy 0.199589 Eh
Sum of electronic and zero-point Energies -540.166571 Eh
Sum of electronic and thermal Energies -540.153501 Eh
Sum of electronic and thermal Enthalpies -540.152557 Eh
Sum of electronic and thermal Free Energies -540.205834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3344 0.0382 -1.2996 1.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8219 -70.5637 -78.9498 1.0283 1.5119 0.1770

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