GENERAL INFO

Title: 000040847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27771
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: -540.366729868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 -2.5852 -0.6257 2.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4841 -73.8717 -72.2522 13.4218 0.4940 5.9892

JOB |

Energies

Energy Value Units
SCF Done: -540.366718282 Eh
Zero-point correction 0.237529 Eh
Thermal correction to Energy 0.251527 Eh
Thermal correction to Enthalpy 0.252471 Eh
Thermal correction to Gibbs Free Energy 0.195268 Eh
Sum of electronic and zero-point Energies -540.129189 Eh
Sum of electronic and thermal Energies -540.115191 Eh
Sum of electronic and thermal Enthalpies -540.114247 Eh
Sum of electronic and thermal Free Energies -540.171450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 2.7450 0.5752 2.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6213 -77.9397 -72.7967 -14.3172 -1.2038 5.1457

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