GENERAL INFO

Title: 000143906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.565596547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1992 -1.8547 1.3479 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1629 -55.0149 -59.7664 4.8656 -5.8404 1.7108

JOB |

Energies

Energy Value Units
SCF Done: -423.565582715 Eh
Zero-point correction 0.163323 Eh
Thermal correction to Energy 0.171685 Eh
Thermal correction to Enthalpy 0.172629 Eh
Thermal correction to Gibbs Free Energy 0.130287 Eh
Sum of electronic and zero-point Energies -423.402260 Eh
Sum of electronic and thermal Energies -423.393898 Eh
Sum of electronic and thermal Enthalpies -423.392953 Eh
Sum of electronic and thermal Free Energies -423.435295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1531 -1.8463 1.4313 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7029 -55.0322 -60.2707 4.7702 -6.0930 1.9276

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