GENERAL INFO

Title: 000140783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 2
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: -422.571054472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9063 0.3087 -0.9926 1.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1725 -48.4268 -58.7743 0.7002 1.0414 2.0634

JOB |

Energies

Energy Value Units
SCF Done: -422.571043493 Eh
Zero-point correction 0.151676 Eh
Thermal correction to Energy 0.162820 Eh
Thermal correction to Enthalpy 0.163764 Eh
Thermal correction to Gibbs Free Energy 0.114230 Eh
Sum of electronic and zero-point Energies -422.419367 Eh
Sum of electronic and thermal Energies -422.408223 Eh
Sum of electronic and thermal Enthalpies -422.407279 Eh
Sum of electronic and thermal Free Energies -422.456813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9012 0.0029 -1.0437 1.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9085 -48.1590 -59.0435 0.0117 -0.5454 0.0250

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