GENERAL INFO

Title: 000007338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -537.972133690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5029 -1.7422 -1.3531 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3260 -62.1231 -76.0241 5.1284 3.8450 -1.6677

JOB |

Energies

Energy Value Units
SCF Done: -537.972141903 Eh
Zero-point correction 0.192999 Eh
Thermal correction to Energy 0.205581 Eh
Thermal correction to Enthalpy 0.206525 Eh
Thermal correction to Gibbs Free Energy 0.154122 Eh
Sum of electronic and zero-point Energies -537.779143 Eh
Sum of electronic and thermal Energies -537.766561 Eh
Sum of electronic and thermal Enthalpies -537.765617 Eh
Sum of electronic and thermal Free Energies -537.818020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4510 1.7798 1.3220 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6414 -61.0316 -76.5208 -5.4025 -3.1669 -1.7335

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