GENERAL INFO

Title: 000007146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3036
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: -423.596375928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4031 -1.2604 2.7041 3.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8132 -60.8900 -60.9393 -3.1180 6.5487 6.0688

JOB |

Energies

Energy Value Units
SCF Done: -423.596370997 Eh
Zero-point correction 0.162385 Eh
Thermal correction to Energy 0.171855 Eh
Thermal correction to Enthalpy 0.172799 Eh
Thermal correction to Gibbs Free Energy 0.126992 Eh
Sum of electronic and zero-point Energies -423.433986 Eh
Sum of electronic and thermal Energies -423.424516 Eh
Sum of electronic and thermal Enthalpies -423.423572 Eh
Sum of electronic and thermal Free Energies -423.469379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3389 -2.8394 0.9413 3.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2095 -61.2809 -60.1040 6.5592 -2.0016 6.5116

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