GENERAL INFO

Title: 000289884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183039
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: -539.162040853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9395 0.1145 1.1457 1.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6616 -75.3649 -69.0222 -1.1316 -3.4582 -0.2550

JOB |

Energies

Energy Value Units
SCF Done: -539.162037473 Eh
Zero-point correction 0.220824 Eh
Thermal correction to Energy 0.230126 Eh
Thermal correction to Enthalpy 0.231070 Eh
Thermal correction to Gibbs Free Energy 0.186634 Eh
Sum of electronic and zero-point Energies -538.941214 Eh
Sum of electronic and thermal Energies -538.931912 Eh
Sum of electronic and thermal Enthalpies -538.930968 Eh
Sum of electronic and thermal Free Energies -538.975403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0140 -0.0856 1.0837 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2937 -75.3753 -69.2213 -0.9173 3.0946 0.4313

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