GENERAL INFO

Title: 000138202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -384.340287727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1052 1.2488 0.1061 1.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7444 -44.3257 -58.6969 6.4562 0.7656 1.1380

JOB |

Energies

Energy Value Units
SCF Done: -384.340285942 Eh
Zero-point correction 0.135314 Eh
Thermal correction to Energy 0.143298 Eh
Thermal correction to Enthalpy 0.144242 Eh
Thermal correction to Gibbs Free Energy 0.102186 Eh
Sum of electronic and zero-point Energies -384.204972 Eh
Sum of electronic and thermal Energies -384.196988 Eh
Sum of electronic and thermal Enthalpies -384.196044 Eh
Sum of electronic and thermal Free Energies -384.238100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -1.2537 -0.0311 1.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6159 -44.3354 -58.7964 -6.4107 -0.1675 0.0674

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