GENERAL INFO

Title: 000007276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4561
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: -384.311237299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8400 -1.5923 -1.4833 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4741 -47.9854 -55.9431 -4.5608 -4.0653 -3.8236

JOB |

Energies

Energy Value Units
SCF Done: -384.311224208 Eh
Zero-point correction 0.135475 Eh
Thermal correction to Energy 0.142951 Eh
Thermal correction to Enthalpy 0.143895 Eh
Thermal correction to Gibbs Free Energy 0.102946 Eh
Sum of electronic and zero-point Energies -384.175749 Eh
Sum of electronic and thermal Energies -384.168274 Eh
Sum of electronic and thermal Enthalpies -384.167329 Eh
Sum of electronic and thermal Free Energies -384.208278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9125 1.2400 1.7524 2.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7684 -46.8254 -56.7406 3.6093 5.0458 -1.7689

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