GENERAL INFO

Title: 000000244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5202
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: -346.296835581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3845 1.2519 -0.5047 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1153 -44.0015 -47.3786 4.0326 0.0005 1.6848

JOB |

Energies

Energy Value Units
SCF Done: -346.296838987 Eh
Zero-point correction 0.130368 Eh
Thermal correction to Energy 0.137506 Eh
Thermal correction to Enthalpy 0.138450 Eh
Thermal correction to Gibbs Free Energy 0.098507 Eh
Sum of electronic and zero-point Energies -346.166471 Eh
Sum of electronic and thermal Energies -346.159333 Eh
Sum of electronic and thermal Enthalpies -346.158389 Eh
Sum of electronic and thermal Free Energies -346.198332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5236 0.9113 -0.7662 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6352 -42.6201 -47.8888 2.9965 -0.9271 0.2535

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