GENERAL INFO

Title: 000138042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70519
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: -538.033020819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8497 -0.2796 -1.3352 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1154 -65.1835 -78.4854 1.3161 -4.7527 -0.7417

JOB |

Energies

Energy Value Units
SCF Done: -538.033024296 Eh
Zero-point correction 0.194845 Eh
Thermal correction to Energy 0.207024 Eh
Thermal correction to Enthalpy 0.207968 Eh
Thermal correction to Gibbs Free Energy 0.153128 Eh
Sum of electronic and zero-point Energies -537.838180 Eh
Sum of electronic and thermal Energies -537.826000 Eh
Sum of electronic and thermal Enthalpies -537.825056 Eh
Sum of electronic and thermal Free Energies -537.879896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 -0.1469 1.3529 1.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8398 -65.2690 -78.5860 -1.6261 -4.5127 -0.3937

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