GENERAL INFO

Title: 000290306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.504368054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 -0.7538 0.0202 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4580 -54.9474 -52.2230 1.1746 -0.8806 4.9509

JOB |

Energies

Energy Value Units
SCF Done: -422.504399076 Eh
Zero-point correction 0.152242 Eh
Thermal correction to Energy 0.162873 Eh
Thermal correction to Enthalpy 0.163817 Eh
Thermal correction to Gibbs Free Energy 0.114620 Eh
Sum of electronic and zero-point Energies -422.352157 Eh
Sum of electronic and thermal Energies -422.341526 Eh
Sum of electronic and thermal Enthalpies -422.340582 Eh
Sum of electronic and thermal Free Energies -422.389779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1450 -0.9203 -0.2918 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2821 -53.1610 -53.4849 1.3614 1.2037 -4.9361

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