GENERAL INFO

Title: 000013654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9860
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: -538.030423917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 1.8818 0.7106 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3633 -71.9028 -73.5030 2.3981 0.3630 0.2565

JOB |

Energies

Energy Value Units
SCF Done: -538.030407542 Eh
Zero-point correction 0.195170 Eh
Thermal correction to Energy 0.206964 Eh
Thermal correction to Enthalpy 0.207908 Eh
Thermal correction to Gibbs Free Energy 0.156593 Eh
Sum of electronic and zero-point Energies -537.835237 Eh
Sum of electronic and thermal Energies -537.823444 Eh
Sum of electronic and thermal Enthalpies -537.822499 Eh
Sum of electronic and thermal Free Energies -537.873815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.9772 0.3732 2.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2840 -71.9094 -73.5639 1.7546 -0.3358 -0.1193

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