GENERAL INFO

Title: 000095117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 1
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: -385.504019744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9583 1.6086 -1.6900 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0929 -51.5829 -52.3311 -2.2307 3.6903 1.3638

JOB |

Energies

Energy Value Units
SCF Done: -385.504055059 Eh
Zero-point correction 0.158359 Eh
Thermal correction to Energy 0.165789 Eh
Thermal correction to Enthalpy 0.166734 Eh
Thermal correction to Gibbs Free Energy 0.126289 Eh
Sum of electronic and zero-point Energies -385.345696 Eh
Sum of electronic and thermal Energies -385.338266 Eh
Sum of electronic and thermal Enthalpies -385.337322 Eh
Sum of electronic and thermal Free Energies -385.377766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9442 1.6927 -1.6231 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9693 -51.8534 -52.0762 -2.5617 3.3668 1.4280

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