GENERAL INFO

Title: 000095184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.840058344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9618 -2.0724 -0.8215 3.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5438 -63.9590 -64.4176 5.8243 2.3691 -1.7998

JOB |

Energies

Energy Value Units
SCF Done: -462.840050126 Eh
Zero-point correction 0.194191 Eh
Thermal correction to Energy 0.202521 Eh
Thermal correction to Enthalpy 0.203466 Eh
Thermal correction to Gibbs Free Energy 0.161108 Eh
Sum of electronic and zero-point Energies -462.645859 Eh
Sum of electronic and thermal Energies -462.637529 Eh
Sum of electronic and thermal Enthalpies -462.636585 Eh
Sum of electronic and thermal Free Energies -462.678942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0193 1.9797 0.8411 3.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8150 -63.7156 -64.4646 -5.6030 -2.4440 -1.6783

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