GENERAL INFO

Title: 000066088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39667
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: -424.796441577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4528 -0.0030 -1.6295 1.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5293 -54.3210 -63.8318 -0.0043 -3.2354 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -424.796443418 Eh
Zero-point correction 0.183657 Eh
Thermal correction to Energy 0.194627 Eh
Thermal correction to Enthalpy 0.195571 Eh
Thermal correction to Gibbs Free Energy 0.146442 Eh
Sum of electronic and zero-point Energies -424.612786 Eh
Sum of electronic and thermal Energies -424.601816 Eh
Sum of electronic and thermal Enthalpies -424.600872 Eh
Sum of electronic and thermal Free Energies -424.650002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4666 -0.0016 1.6256 1.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5767 -54.3209 -63.9620 0.0053 -2.9683 0.0061

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