GENERAL INFO

Title: 000139847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -422.474622904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8896 0.7785 -1.6753 2.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2283 -50.9186 -55.6781 1.6295 3.3355 -0.6046

JOB |

Energies

Energy Value Units
SCF Done: -422.474624570 Eh
Zero-point correction 0.148939 Eh
Thermal correction to Energy 0.160654 Eh
Thermal correction to Enthalpy 0.161598 Eh
Thermal correction to Gibbs Free Energy 0.110688 Eh
Sum of electronic and zero-point Energies -422.325686 Eh
Sum of electronic and thermal Energies -422.313971 Eh
Sum of electronic and thermal Enthalpies -422.313027 Eh
Sum of electronic and thermal Free Energies -422.363936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8184 -1.2608 1.3945 2.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4200 -50.9863 -55.7889 -0.3117 -3.4159 0.5812

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