GENERAL INFO

Title: 000296924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.403964241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1698 0.2753 1.4183 1.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6332 -71.2088 -77.9540 1.1131 4.0069 0.3799

JOB |

Energies

Energy Value Units
SCF Done: -540.403961250 Eh
Zero-point correction 0.242268 Eh
Thermal correction to Energy 0.254217 Eh
Thermal correction to Enthalpy 0.255161 Eh
Thermal correction to Gibbs Free Energy 0.203632 Eh
Sum of electronic and zero-point Energies -540.161693 Eh
Sum of electronic and thermal Energies -540.149744 Eh
Sum of electronic and thermal Enthalpies -540.148800 Eh
Sum of electronic and thermal Free Energies -540.200330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1149 -0.7221 -1.2578 1.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3170 -71.7977 -77.4223 -1.6232 -3.3347 -1.8105

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