GENERAL INFO

Title: 000283650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.296243606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -0.1202 -0.6299 0.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6521 -69.8916 -67.6218 -9.1938 6.7564 1.3104

JOB |

Energies

Energy Value Units
SCF Done: -502.296172890 Eh
Zero-point correction 0.235721 Eh
Thermal correction to Energy 0.246986 Eh
Thermal correction to Enthalpy 0.247930 Eh
Thermal correction to Gibbs Free Energy 0.199911 Eh
Sum of electronic and zero-point Energies -502.060452 Eh
Sum of electronic and thermal Energies -502.049187 Eh
Sum of electronic and thermal Enthalpies -502.048243 Eh
Sum of electronic and thermal Free Energies -502.096262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 -0.0640 0.6277 0.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0410 -70.1263 -67.0501 9.7667 6.1867 -0.7768

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