GENERAL INFO

Title: 000273628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170434
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: -422.630630883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9345 -0.9887 0.4466 1.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8946 -55.7991 -53.7018 -4.7357 3.6384 1.7823

JOB |

Energies

Energy Value Units
SCF Done: -422.630611977 Eh
Zero-point correction 0.157451 Eh
Thermal correction to Energy 0.165678 Eh
Thermal correction to Enthalpy 0.166622 Eh
Thermal correction to Gibbs Free Energy 0.123336 Eh
Sum of electronic and zero-point Energies -422.473161 Eh
Sum of electronic and thermal Energies -422.464934 Eh
Sum of electronic and thermal Enthalpies -422.463990 Eh
Sum of electronic and thermal Free Energies -422.507276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 -1.0173 -0.5673 1.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5698 -56.2186 -54.6843 4.1034 3.0844 -2.6168

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