GENERAL INFO

Title: 000089777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57815
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: -422.636639622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6871 1.6770 0.0067 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0837 -53.9663 -53.0373 13.2832 0.0291 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -422.636640569 Eh
Zero-point correction 0.155900 Eh
Thermal correction to Energy 0.165029 Eh
Thermal correction to Enthalpy 0.165974 Eh
Thermal correction to Gibbs Free Energy 0.121454 Eh
Sum of electronic and zero-point Energies -422.480741 Eh
Sum of electronic and thermal Energies -422.471611 Eh
Sum of electronic and thermal Enthalpies -422.470667 Eh
Sum of electronic and thermal Free Energies -422.515186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6584 1.7551 -0.0009 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3071 -54.3761 -53.0374 13.4565 -0.0061 0.0080

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