GENERAL INFO

Title: 000227240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.610005891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9085 -1.0892 0.9350 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5776 -56.0792 -54.6324 -1.8583 -1.7039 2.8354

JOB |

Energies

Energy Value Units
SCF Done: -422.610003687 Eh
Zero-point correction 0.152876 Eh
Thermal correction to Energy 0.163334 Eh
Thermal correction to Enthalpy 0.164279 Eh
Thermal correction to Gibbs Free Energy 0.116041 Eh
Sum of electronic and zero-point Energies -422.457128 Eh
Sum of electronic and thermal Energies -422.446669 Eh
Sum of electronic and thermal Enthalpies -422.445725 Eh
Sum of electronic and thermal Free Energies -422.493962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9277 -1.4220 -0.0558 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3385 -58.3758 -52.6671 -0.0272 -1.7006 0.3474

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