GENERAL INFO

Title: 000143950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77556
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: -422.583237784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6600 -1.4472 0.0173 2.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3384 -58.8995 -52.9352 1.0272 -0.1088 0.0416

JOB |

Energies

Energy Value Units
SCF Done: -422.583236657 Eh
Zero-point correction 0.152158 Eh
Thermal correction to Energy 0.163120 Eh
Thermal correction to Enthalpy 0.164064 Eh
Thermal correction to Gibbs Free Energy 0.113126 Eh
Sum of electronic and zero-point Energies -422.431078 Eh
Sum of electronic and thermal Energies -422.420117 Eh
Sum of electronic and thermal Enthalpies -422.419173 Eh
Sum of electronic and thermal Free Energies -422.470111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6856 -1.4174 0.0032 2.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0280 -58.8963 -52.9363 -1.5844 -0.0470 0.0726

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