GENERAL INFO

Title: 000088667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.831757253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 -0.6653 1.2302 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9607 -52.6162 -59.3237 2.1528 -3.5672 3.0134

JOB |

Energies

Energy Value Units
SCF Done: -423.831715401 Eh
Zero-point correction 0.175516 Eh
Thermal correction to Energy 0.185791 Eh
Thermal correction to Enthalpy 0.186735 Eh
Thermal correction to Gibbs Free Energy 0.138715 Eh
Sum of electronic and zero-point Energies -423.656199 Eh
Sum of electronic and thermal Energies -423.645924 Eh
Sum of electronic and thermal Enthalpies -423.644980 Eh
Sum of electronic and thermal Free Energies -423.693000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3563 -0.4410 -1.3314 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8526 -53.1003 -59.0376 1.3570 3.9307 -3.3647

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