GENERAL INFO

Title: 000107624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84860
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: -537.959329624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1801 -61.9180 -73.5190 -4.8910 0.0058 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -537.959333171 Eh
Zero-point correction 0.189594 Eh
Thermal correction to Energy 0.201832 Eh
Thermal correction to Enthalpy 0.202776 Eh
Thermal correction to Gibbs Free Energy 0.149799 Eh
Sum of electronic and zero-point Energies -537.769739 Eh
Sum of electronic and thermal Energies -537.757501 Eh
Sum of electronic and thermal Enthalpies -537.756557 Eh
Sum of electronic and thermal Free Energies -537.809534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0160 -62.0821 -73.5190 -5.8962 -0.0058 -0.0006

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