GENERAL INFO

Title: 000140306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.807907565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6080 -0.7886 -0.1264 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4460 -57.9101 -57.3157 3.1107 0.2408 0.2107

JOB |

Energies

Energy Value Units
SCF Done: -424.807914128 Eh
Zero-point correction 0.190423 Eh
Thermal correction to Energy 0.197622 Eh
Thermal correction to Enthalpy 0.198566 Eh
Thermal correction to Gibbs Free Energy 0.159015 Eh
Sum of electronic and zero-point Energies -424.617491 Eh
Sum of electronic and thermal Energies -424.610293 Eh
Sum of electronic and thermal Enthalpies -424.609348 Eh
Sum of electronic and thermal Free Energies -424.648899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6214 0.7332 0.0600 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7262 -57.8188 -57.3141 -2.9411 0.0012 0.2665

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