GENERAL INFO

Title: 000089547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57981
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: -422.610561814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9486 2.7061 -1.2342 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9563 -52.3509 -56.3949 5.3162 4.7870 0.3838

JOB |

Energies

Energy Value Units
SCF Done: -422.610540462 Eh
Zero-point correction 0.155865 Eh
Thermal correction to Energy 0.164438 Eh
Thermal correction to Enthalpy 0.165382 Eh
Thermal correction to Gibbs Free Energy 0.122669 Eh
Sum of electronic and zero-point Energies -422.454675 Eh
Sum of electronic and thermal Energies -422.446103 Eh
Sum of electronic and thermal Enthalpies -422.445159 Eh
Sum of electronic and thermal Free Energies -422.487872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6192 2.6951 -1.8487 4.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1045 -53.3488 -56.0505 6.4500 3.5912 0.4046

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