GENERAL INFO

Title: 000000342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5135
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: -346.308437880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2522 1.2324 0.0759 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9665 -46.0560 -51.5231 4.4521 -0.0475 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -346.308449481 Eh
Zero-point correction 0.129174 Eh
Thermal correction to Energy 0.136696 Eh
Thermal correction to Enthalpy 0.137640 Eh
Thermal correction to Gibbs Free Energy 0.096944 Eh
Sum of electronic and zero-point Energies -346.179275 Eh
Sum of electronic and thermal Energies -346.171753 Eh
Sum of electronic and thermal Enthalpies -346.170809 Eh
Sum of electronic and thermal Free Energies -346.211505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2972 1.2225 0.0742 1.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6484 -46.2838 -51.5224 4.1298 -0.0766 -0.0265

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