GENERAL INFO

Title: 000031242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20314
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: -385.558431208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6188 -1.5743 -0.0137 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2781 -47.6258 -58.0502 6.5714 -1.2347 -0.6749

JOB |

Energies

Energy Value Units
SCF Done: -385.558432364 Eh
Zero-point correction 0.157470 Eh
Thermal correction to Energy 0.166172 Eh
Thermal correction to Enthalpy 0.167116 Eh
Thermal correction to Gibbs Free Energy 0.123635 Eh
Sum of electronic and zero-point Energies -385.400963 Eh
Sum of electronic and thermal Energies -385.392260 Eh
Sum of electronic and thermal Enthalpies -385.391316 Eh
Sum of electronic and thermal Free Energies -385.434797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6032 -1.5804 -0.0102 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2239 -47.8080 -58.0421 6.6958 -1.2861 -0.6633

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