GENERAL INFO

Title: 000221629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.306045082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8844 -0.7254 1.7459 2.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3133 -80.3771 -74.9343 -1.1858 -0.4306 -2.7204

JOB |

Energies

Energy Value Units
SCF Done: -614.306011798 Eh
Zero-point correction 0.222163 Eh
Thermal correction to Energy 0.234638 Eh
Thermal correction to Enthalpy 0.235582 Eh
Thermal correction to Gibbs Free Energy 0.183246 Eh
Sum of electronic and zero-point Energies -614.083849 Eh
Sum of electronic and thermal Energies -614.071374 Eh
Sum of electronic and thermal Enthalpies -614.070429 Eh
Sum of electronic and thermal Free Energies -614.122766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8979 -0.8057 1.6956 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8484 -80.1238 -75.0862 -1.2548 -0.8587 -2.9352

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