GENERAL INFO

Title: 000143374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77992
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: -384.260850986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 -0.0009 2.1136 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7517 -44.1230 -58.2950 -0.0029 2.5050 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -384.260854264 Eh
Zero-point correction 0.134168 Eh
Thermal correction to Energy 0.141349 Eh
Thermal correction to Enthalpy 0.142293 Eh
Thermal correction to Gibbs Free Energy 0.102915 Eh
Sum of electronic and zero-point Energies -384.126686 Eh
Sum of electronic and thermal Energies -384.119505 Eh
Sum of electronic and thermal Enthalpies -384.118561 Eh
Sum of electronic and thermal Free Energies -384.157939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 0.0002 -2.1023 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9269 -44.1230 -58.0635 0.0009 -2.7246 0.0014

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