GENERAL INFO

Title: 000138729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71856
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: -538.034713753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0787 0.0086 1.0194 1.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6857 -66.1593 -76.3246 0.2204 1.7681 -0.5582

JOB |

Energies

Energy Value Units
SCF Done: -538.034692837 Eh
Zero-point correction 0.194099 Eh
Thermal correction to Energy 0.206421 Eh
Thermal correction to Enthalpy 0.207365 Eh
Thermal correction to Gibbs Free Energy 0.153651 Eh
Sum of electronic and zero-point Energies -537.840594 Eh
Sum of electronic and thermal Energies -537.828272 Eh
Sum of electronic and thermal Enthalpies -537.827328 Eh
Sum of electronic and thermal Free Energies -537.881042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0899 -0.1965 -0.9991 1.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6771 -66.6457 -75.8499 -0.6637 -1.4355 -2.2567

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