GENERAL INFO

Title: 000145407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79359
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: -424.737020354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1786 -0.0691 1.2401 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7501 -58.5814 -57.9442 4.2683 1.6354 2.2542

JOB |

Energies

Energy Value Units
SCF Done: -424.737019811 Eh
Zero-point correction 0.185715 Eh
Thermal correction to Energy 0.194673 Eh
Thermal correction to Enthalpy 0.195617 Eh
Thermal correction to Gibbs Free Energy 0.152036 Eh
Sum of electronic and zero-point Energies -424.551305 Eh
Sum of electronic and thermal Energies -424.542347 Eh
Sum of electronic and thermal Enthalpies -424.541403 Eh
Sum of electronic and thermal Free Energies -424.584984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1567 -0.1839 -1.2489 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4901 -59.1256 -57.5966 -4.1387 1.9458 -2.1226

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