GENERAL INFO

Title: 000015118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8943
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: -423.619218480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4100 1.4051 0.0361 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8126 -56.1159 -62.0085 6.5375 -0.6146 -0.2571

JOB |

Energies

Energy Value Units
SCF Done: -423.619215617 Eh
Zero-point correction 0.165093 Eh
Thermal correction to Energy 0.173336 Eh
Thermal correction to Enthalpy 0.174280 Eh
Thermal correction to Gibbs Free Energy 0.132408 Eh
Sum of electronic and zero-point Energies -423.454122 Eh
Sum of electronic and thermal Energies -423.445880 Eh
Sum of electronic and thermal Enthalpies -423.444935 Eh
Sum of electronic and thermal Free Energies -423.486808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4027 1.4072 0.0349 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7622 -56.1580 -62.0049 6.5283 -0.6489 -0.2718

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