GENERAL INFO

Title: 000006984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3195
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: -464.060165877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0892 -0.6145 0.1399 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3931 -59.5901 -71.2658 4.8643 -1.0219 0.9529

JOB |

Energies

Energy Value Units
SCF Done: -464.060167773 Eh
Zero-point correction 0.213016 Eh
Thermal correction to Energy 0.224514 Eh
Thermal correction to Enthalpy 0.225458 Eh
Thermal correction to Gibbs Free Energy 0.175314 Eh
Sum of electronic and zero-point Energies -463.847152 Eh
Sum of electronic and thermal Energies -463.835654 Eh
Sum of electronic and thermal Enthalpies -463.834710 Eh
Sum of electronic and thermal Free Energies -463.884854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1052 0.5747 0.1777 1.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8744 -59.7851 -71.3654 4.8491 1.3228 -0.1389

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