GENERAL INFO

Title: 000123205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.814511624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3232 -1.5314 -0.0566 1.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5619 -61.1932 -68.4097 -6.6794 2.2307 -0.2833

JOB |

Energies

Energy Value Units
SCF Done: -462.814510384 Eh
Zero-point correction 0.191362 Eh
Thermal correction to Energy 0.201734 Eh
Thermal correction to Enthalpy 0.202678 Eh
Thermal correction to Gibbs Free Energy 0.154499 Eh
Sum of electronic and zero-point Energies -462.623149 Eh
Sum of electronic and thermal Energies -462.612776 Eh
Sum of electronic and thermal Enthalpies -462.611832 Eh
Sum of electronic and thermal Free Energies -462.660011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3443 -1.5256 -0.0835 1.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4176 -61.5009 -68.4001 -6.5840 2.1446 -0.1145

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