GENERAL INFO

Title: 000291416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.832982155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1249 -1.9074 0.0472 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2983 -58.9227 -54.9765 -2.2213 2.5778 -0.3860

JOB |

Energies

Energy Value Units
SCF Done: -423.832962121 Eh
Zero-point correction 0.176445 Eh
Thermal correction to Energy 0.187223 Eh
Thermal correction to Enthalpy 0.188167 Eh
Thermal correction to Gibbs Free Energy 0.139581 Eh
Sum of electronic and zero-point Energies -423.656517 Eh
Sum of electronic and thermal Energies -423.645739 Eh
Sum of electronic and thermal Enthalpies -423.644795 Eh
Sum of electronic and thermal Free Energies -423.693381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0995 -1.7672 0.7231 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1219 -57.7320 -56.0701 4.4103 1.0640 2.0389

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