GENERAL INFO

Title: 000084825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.019368219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.8309 0.2174 0.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8540 -64.3382 -66.8416 2.1773 1.6573 -1.1748

JOB |

Energies

Energy Value Units
SCF Done: -464.019376753 Eh
Zero-point correction 0.210464 Eh
Thermal correction to Energy 0.222206 Eh
Thermal correction to Enthalpy 0.223150 Eh
Thermal correction to Gibbs Free Energy 0.170804 Eh
Sum of electronic and zero-point Energies -463.808912 Eh
Sum of electronic and thermal Energies -463.797171 Eh
Sum of electronic and thermal Enthalpies -463.796227 Eh
Sum of electronic and thermal Free Energies -463.848572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0698 -0.8553 -0.0299 0.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3993 -64.2321 -67.4016 -1.3951 1.6681 0.8377

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