GENERAL INFO

Title: 000078887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51846
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: -537.994761312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 2.2981 2.3206 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8560 -59.4973 -77.3995 0.0471 8.2315 -4.5179

JOB |

Energies

Energy Value Units
SCF Done: -537.994764424 Eh
Zero-point correction 0.193991 Eh
Thermal correction to Energy 0.206159 Eh
Thermal correction to Enthalpy 0.207103 Eh
Thermal correction to Gibbs Free Energy 0.154330 Eh
Sum of electronic and zero-point Energies -537.800773 Eh
Sum of electronic and thermal Energies -537.788606 Eh
Sum of electronic and thermal Enthalpies -537.787662 Eh
Sum of electronic and thermal Free Energies -537.840434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2901 2.2536 -2.4177 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9320 -59.1054 -78.3408 -0.0844 7.4481 5.1713

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