GENERAL INFO

Title: 000085287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54377
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: -538.015941126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1238 -2.5957 -1.2659 5.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3702 -62.3215 -73.4012 -2.8990 -3.2775 0.7781

JOB |

Energies

Energy Value Units
SCF Done: -538.015937658 Eh
Zero-point correction 0.192812 Eh
Thermal correction to Energy 0.205499 Eh
Thermal correction to Enthalpy 0.206443 Eh
Thermal correction to Gibbs Free Energy 0.152429 Eh
Sum of electronic and zero-point Energies -537.823125 Eh
Sum of electronic and thermal Energies -537.810439 Eh
Sum of electronic and thermal Enthalpies -537.809495 Eh
Sum of electronic and thermal Free Energies -537.863508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0864 -2.7498 1.0428 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6425 -61.7272 -74.0164 2.6366 -3.1730 2.0458

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