GENERAL INFO

Title: 000070721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46855
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: -347.436277919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 2.9561 -0.0025 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2707 -48.9110 -47.5793 0.0053 -0.5337 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -347.436294050 Eh
Zero-point correction 0.151103 Eh
Thermal correction to Energy 0.159183 Eh
Thermal correction to Enthalpy 0.160127 Eh
Thermal correction to Gibbs Free Energy 0.117950 Eh
Sum of electronic and zero-point Energies -347.285191 Eh
Sum of electronic and thermal Energies -347.277111 Eh
Sum of electronic and thermal Enthalpies -347.276167 Eh
Sum of electronic and thermal Free Energies -347.318344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.9558 -0.0077 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2040 -49.8619 -47.6444 -0.0002 0.0012 -0.0037

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