GENERAL INFO

Title: 000013200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -346.218377374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -1.2971 -1.0830 1.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5582 -44.7639 -42.4947 -2.1064 -3.3763 1.6899

JOB |

Energies

Energy Value Units
SCF Done: -346.218354517 Eh
Zero-point correction 0.129185 Eh
Thermal correction to Energy 0.135575 Eh
Thermal correction to Enthalpy 0.136520 Eh
Thermal correction to Gibbs Free Energy 0.099262 Eh
Sum of electronic and zero-point Energies -346.089169 Eh
Sum of electronic and thermal Energies -346.082779 Eh
Sum of electronic and thermal Enthalpies -346.081835 Eh
Sum of electronic and thermal Free Energies -346.119093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4651 -1.3448 1.0761 1.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1175 -45.1371 -42.5929 2.3257 -3.4480 -1.3828

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