GENERAL INFO

Title: 000019763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15320
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: -422.647068889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4514 0.0032 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3238 -47.4289 -50.2778 -0.0016 -0.8694 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -422.647069242 Eh
Zero-point correction 0.154083 Eh
Thermal correction to Energy 0.163702 Eh
Thermal correction to Enthalpy 0.164646 Eh
Thermal correction to Gibbs Free Energy 0.118427 Eh
Sum of electronic and zero-point Energies -422.492986 Eh
Sum of electronic and thermal Energies -422.483367 Eh
Sum of electronic and thermal Enthalpies -422.482423 Eh
Sum of electronic and thermal Free Energies -422.528642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4514 0.0031 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3257 -47.3435 -50.2759 -0.0024 -0.8456 -0.0016

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