GENERAL INFO

Title: 000164841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104121
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: -423.550178743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 -0.0001 -2.5071 2.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6156 -52.9709 -64.8546 0.0000 -0.2848 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -423.550174051 Eh
Zero-point correction 0.164212 Eh
Thermal correction to Energy 0.172055 Eh
Thermal correction to Enthalpy 0.172999 Eh
Thermal correction to Gibbs Free Energy 0.132275 Eh
Sum of electronic and zero-point Energies -423.385962 Eh
Sum of electronic and thermal Energies -423.378119 Eh
Sum of electronic and thermal Enthalpies -423.377175 Eh
Sum of electronic and thermal Free Energies -423.417899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2303 0.0000 -2.5001 2.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6381 -52.9709 -65.1011 0.0000 0.3324 0.0000

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