GENERAL INFO

Title: 000142040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72904
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: -422.644510167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 -4.2617 0.0055 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9972 -59.8840 -53.0516 -2.8412 0.0051 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -422.644504990 Eh
Zero-point correction 0.153946 Eh
Thermal correction to Energy 0.163548 Eh
Thermal correction to Enthalpy 0.164492 Eh
Thermal correction to Gibbs Free Energy 0.120020 Eh
Sum of electronic and zero-point Energies -422.490559 Eh
Sum of electronic and thermal Energies -422.480957 Eh
Sum of electronic and thermal Enthalpies -422.480013 Eh
Sum of electronic and thermal Free Energies -422.524485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2287 -4.3043 0.0010 4.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7958 -60.5036 -53.0515 2.4948 0.0008 -0.0065

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