GENERAL INFO

Title: 000016503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12368
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: -462.868152088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5165 1.6230 -0.0027 2.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6046 -57.7423 -68.4155 4.1400 -0.2970 -0.6436

JOB |

Energies

Energy Value Units
SCF Done: -462.868136980 Eh
Zero-point correction 0.190871 Eh
Thermal correction to Energy 0.201674 Eh
Thermal correction to Enthalpy 0.202618 Eh
Thermal correction to Gibbs Free Energy 0.154131 Eh
Sum of electronic and zero-point Energies -462.677266 Eh
Sum of electronic and thermal Energies -462.666463 Eh
Sum of electronic and thermal Enthalpies -462.665519 Eh
Sum of electronic and thermal Free Energies -462.714006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3652 -1.8355 0.0601 2.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1716 -58.1082 -68.2188 4.2520 -0.0569 -1.9126

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