GENERAL INFO

Title: 000205912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124468
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: -539.205720757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 0.4466 0.3011 2.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1614 -71.9521 -74.4825 -5.1456 4.5072 -2.1392

JOB |

Energies

Energy Value Units
SCF Done: -539.205746621 Eh
Zero-point correction 0.216898 Eh
Thermal correction to Energy 0.229555 Eh
Thermal correction to Enthalpy 0.230500 Eh
Thermal correction to Gibbs Free Energy 0.177695 Eh
Sum of electronic and zero-point Energies -538.988849 Eh
Sum of electronic and thermal Energies -538.976191 Eh
Sum of electronic and thermal Enthalpies -538.975247 Eh
Sum of electronic and thermal Free Energies -539.028051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0625 0.3693 -0.3832 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8519 -71.1947 -75.1243 5.9910 3.5106 1.5703

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