GENERAL INFO

Title: 000138379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72172
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: -537.924929657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1092 0.0019 0.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0883 -86.4486 -66.9178 0.0009 -0.0001 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -537.924929645 Eh
Zero-point correction 0.194433 Eh
Thermal correction to Energy 0.206031 Eh
Thermal correction to Enthalpy 0.206975 Eh
Thermal correction to Gibbs Free Energy 0.155831 Eh
Sum of electronic and zero-point Energies -537.730497 Eh
Sum of electronic and thermal Energies -537.718898 Eh
Sum of electronic and thermal Enthalpies -537.717954 Eh
Sum of electronic and thermal Free Energies -537.769099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1092 0.0018 0.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0883 -86.4498 -66.9178 0.0009 0.0000 -0.0045

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