GENERAL INFO

Title: 000066092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39649
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: -538.013718376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4441 4.4874 -0.0048 4.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1242 -68.0070 -73.7464 2.2467 0.0104 0.0467

JOB |

Energies

Energy Value Units
SCF Done: -538.013719833 Eh
Zero-point correction 0.194379 Eh
Thermal correction to Energy 0.206448 Eh
Thermal correction to Enthalpy 0.207392 Eh
Thermal correction to Gibbs Free Energy 0.154675 Eh
Sum of electronic and zero-point Energies -537.819341 Eh
Sum of electronic and thermal Energies -537.807272 Eh
Sum of electronic and thermal Enthalpies -537.806328 Eh
Sum of electronic and thermal Free Energies -537.859045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4222 -4.4944 -0.0039 4.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8113 -68.4332 -73.7463 -2.7042 -0.0146 0.0539

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