GENERAL INFO

Title: 000014511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9271
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: -347.497546272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2305 -2.4944 0.3140 4.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3656 -48.0936 -48.0300 -6.5895 0.3419 -0.2602

JOB |

Energies

Energy Value Units
SCF Done: -347.497547347 Eh
Zero-point correction 0.152067 Eh
Thermal correction to Energy 0.159898 Eh
Thermal correction to Enthalpy 0.160842 Eh
Thermal correction to Gibbs Free Energy 0.119952 Eh
Sum of electronic and zero-point Energies -347.345481 Eh
Sum of electronic and thermal Energies -347.337650 Eh
Sum of electronic and thermal Enthalpies -347.336706 Eh
Sum of electronic and thermal Free Energies -347.377595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0996 2.7009 0.3417 4.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1002 -48.9739 -48.0370 -7.1140 -0.4296 0.1760

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