GENERAL INFO

Title: 000033658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21708
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: -464.065915820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1699 -1.2189 -0.0037 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8633 -67.6042 -70.7851 0.1271 0.1827 0.3786

JOB |

Energies

Energy Value Units
SCF Done: -464.065920038 Eh
Zero-point correction 0.212782 Eh
Thermal correction to Energy 0.224550 Eh
Thermal correction to Enthalpy 0.225494 Eh
Thermal correction to Gibbs Free Energy 0.174587 Eh
Sum of electronic and zero-point Energies -463.853138 Eh
Sum of electronic and thermal Energies -463.841370 Eh
Sum of electronic and thermal Enthalpies -463.840426 Eh
Sum of electronic and thermal Free Energies -463.891333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1658 -1.2185 0.1028 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9171 -67.5461 -70.8374 0.1738 0.3563 0.1514

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