GENERAL INFO

Title: 000101959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82365
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: -537.972041387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7854 0.4412 0.9555 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9116 -64.7560 -73.2736 -1.9602 4.3021 3.6889

JOB |

Energies

Energy Value Units
SCF Done: -537.972073421 Eh
Zero-point correction 0.193409 Eh
Thermal correction to Energy 0.205731 Eh
Thermal correction to Enthalpy 0.206675 Eh
Thermal correction to Gibbs Free Energy 0.155038 Eh
Sum of electronic and zero-point Energies -537.778664 Eh
Sum of electronic and thermal Energies -537.766342 Eh
Sum of electronic and thermal Enthalpies -537.765398 Eh
Sum of electronic and thermal Free Energies -537.817035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7906 -0.4387 0.9405 2.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4443 -63.8172 -74.8539 -0.9303 -4.3894 -1.9399

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