GENERAL INFO

Title: 000070945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46653
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: -422.646457822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.2077 3.4876 4.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2024 -49.4398 -54.4879 -0.0040 -0.0086 2.5964

JOB |

Energies

Energy Value Units
SCF Done: -422.646456613 Eh
Zero-point correction 0.156250 Eh
Thermal correction to Energy 0.165177 Eh
Thermal correction to Enthalpy 0.166121 Eh
Thermal correction to Gibbs Free Energy 0.122172 Eh
Sum of electronic and zero-point Energies -422.490207 Eh
Sum of electronic and thermal Energies -422.481280 Eh
Sum of electronic and thermal Enthalpies -422.480336 Eh
Sum of electronic and thermal Free Energies -422.524284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 2.2265 3.4757 4.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2024 -49.5015 -54.3747 0.0187 0.0008 -2.6224

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