GENERAL INFO

Title: 000176040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -537.961481168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6154 1.5781 0.0302 2.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1256 -68.3672 -73.4945 -1.6716 -4.2457 -7.2232

JOB |

Energies

Energy Value Units
SCF Done: -537.961506889 Eh
Zero-point correction 0.194638 Eh
Thermal correction to Energy 0.206213 Eh
Thermal correction to Enthalpy 0.207157 Eh
Thermal correction to Gibbs Free Energy 0.156802 Eh
Sum of electronic and zero-point Energies -537.766869 Eh
Sum of electronic and thermal Energies -537.755294 Eh
Sum of electronic and thermal Enthalpies -537.754350 Eh
Sum of electronic and thermal Free Energies -537.804705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6305 1.5005 0.4359 2.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8983 -65.4909 -76.0983 -1.2633 -4.5192 -5.4983

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