GENERAL INFO

Title: 000296932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.185870901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 1.8463 0.2503 1.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3059 -75.1154 -68.7183 -3.1293 1.0477 -0.4534

JOB |

Energies

Energy Value Units
SCF Done: -539.185696201 Eh
Zero-point correction 0.219734 Eh
Thermal correction to Energy 0.230989 Eh
Thermal correction to Enthalpy 0.231933 Eh
Thermal correction to Gibbs Free Energy 0.181217 Eh
Sum of electronic and zero-point Energies -538.965962 Eh
Sum of electronic and thermal Energies -538.954707 Eh
Sum of electronic and thermal Enthalpies -538.953763 Eh
Sum of electronic and thermal Free Energies -539.004479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -1.7747 -0.5688 1.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3347 -74.7996 -69.1210 3.2498 -0.4100 -1.5189

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