GENERAL INFO

Title: 000136887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1
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: -347.495421472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9908 -2.5160 0.2752 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9285 -49.7645 -48.0304 5.3286 0.2347 0.2140

JOB |

Energies

Energy Value Units
SCF Done: -347.495424084 Eh
Zero-point correction 0.152074 Eh
Thermal correction to Energy 0.159934 Eh
Thermal correction to Enthalpy 0.160879 Eh
Thermal correction to Gibbs Free Energy 0.119938 Eh
Sum of electronic and zero-point Energies -347.343350 Eh
Sum of electronic and thermal Energies -347.335490 Eh
Sum of electronic and thermal Enthalpies -347.334546 Eh
Sum of electronic and thermal Free Energies -347.375486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 -2.7074 -0.2892 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2862 -50.5373 -48.0303 -5.2939 0.2291 -0.2087

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