GENERAL INFO

Title: 000069519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.778405685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4775 -0.0138 1.2236 1.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1779 -59.3251 -70.1787 0.2402 1.7906 -0.6666

JOB |

Energies

Energy Value Units
SCF Done: -498.778386048 Eh
Zero-point correction 0.167164 Eh
Thermal correction to Energy 0.177596 Eh
Thermal correction to Enthalpy 0.178540 Eh
Thermal correction to Gibbs Free Energy 0.129266 Eh
Sum of electronic and zero-point Energies -498.611222 Eh
Sum of electronic and thermal Energies -498.600790 Eh
Sum of electronic and thermal Enthalpies -498.599846 Eh
Sum of electronic and thermal Free Energies -498.649120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4922 -0.2076 -1.1998 1.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2710 -59.7980 -69.7527 -0.6422 -1.3933 -2.3276

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