GENERAL INFO

Title: 000028369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23107
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: -422.633873935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9879 -1.0262 -0.6141 3.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5386 -56.3442 -56.6157 -3.5054 -0.7321 -0.1808

JOB |

Energies

Energy Value Units
SCF Done: -422.633879658 Eh
Zero-point correction 0.153510 Eh
Thermal correction to Energy 0.163748 Eh
Thermal correction to Enthalpy 0.164692 Eh
Thermal correction to Gibbs Free Energy 0.116972 Eh
Sum of electronic and zero-point Energies -422.480369 Eh
Sum of electronic and thermal Energies -422.470132 Eh
Sum of electronic and thermal Enthalpies -422.469187 Eh
Sum of electronic and thermal Free Energies -422.516908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9797 -1.2158 -0.0303 3.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7952 -56.6629 -56.3197 -3.3621 1.6143 -0.2015

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