GENERAL INFO

Title: 000070796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.599323538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5158 0.8307 -0.4316 2.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9166 -76.0078 -73.3266 -7.9719 3.6090 1.1032

JOB |

Energies

Energy Value Units
SCF Done: -541.599334352 Eh
Zero-point correction 0.264244 Eh
Thermal correction to Energy 0.277239 Eh
Thermal correction to Enthalpy 0.278184 Eh
Thermal correction to Gibbs Free Energy 0.223059 Eh
Sum of electronic and zero-point Energies -541.335090 Eh
Sum of electronic and thermal Energies -541.322095 Eh
Sum of electronic and thermal Enthalpies -541.321151 Eh
Sum of electronic and thermal Free Energies -541.376276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5214 0.8016 -0.4528 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1415 -75.8071 -73.4004 -7.8196 3.7614 1.1260

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