GENERAL INFO

Title: 000278520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176896
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: -423.844944109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5147 -1.4936 -0.4436 2.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8257 -54.7624 -55.7093 -6.7732 -0.3778 -0.9121

JOB |

Energies

Energy Value Units
SCF Done: -423.844939043 Eh
Zero-point correction 0.175977 Eh
Thermal correction to Energy 0.186970 Eh
Thermal correction to Enthalpy 0.187914 Eh
Thermal correction to Gibbs Free Energy 0.139014 Eh
Sum of electronic and zero-point Energies -423.668962 Eh
Sum of electronic and thermal Energies -423.657969 Eh
Sum of electronic and thermal Enthalpies -423.657025 Eh
Sum of electronic and thermal Free Energies -423.705925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5795 1.3850 -0.4218 2.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5633 -54.0472 -55.6301 -6.6075 0.1212 1.2216

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