GENERAL INFO

Title: 000138610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71959
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: -422.648188677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 -3.5127 -0.0364 3.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2984 -64.8260 -53.0542 4.4271 -1.5902 -1.7841

JOB |

Energies

Energy Value Units
SCF Done: -422.648188296 Eh
Zero-point correction 0.155877 Eh
Thermal correction to Energy 0.165172 Eh
Thermal correction to Enthalpy 0.166116 Eh
Thermal correction to Gibbs Free Energy 0.121194 Eh
Sum of electronic and zero-point Energies -422.492311 Eh
Sum of electronic and thermal Energies -422.483016 Eh
Sum of electronic and thermal Enthalpies -422.482072 Eh
Sum of electronic and thermal Free Energies -422.526995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 3.5169 0.1093 3.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0113 -64.2883 -53.1235 -5.4840 1.3887 -2.2136

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