GENERAL INFO

Title: 000142302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76497
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: -423.556831208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4140 0.0011 -2.8690 3.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9979 -54.0500 -66.1083 -0.0022 6.4543 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -423.556799791 Eh
Zero-point correction 0.163341 Eh
Thermal correction to Energy 0.171911 Eh
Thermal correction to Enthalpy 0.172856 Eh
Thermal correction to Gibbs Free Energy 0.130003 Eh
Sum of electronic and zero-point Energies -423.393459 Eh
Sum of electronic and thermal Energies -423.384888 Eh
Sum of electronic and thermal Enthalpies -423.383944 Eh
Sum of electronic and thermal Free Energies -423.426797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5529 0.0003 2.7965 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5280 -54.0496 -65.5842 0.0006 6.6514 -0.0009

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