GENERAL INFO

Title: 000029718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.361332556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8683 -4.8817 0.1119 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0773 -75.4094 -65.9018 10.8784 0.2651 0.2513

JOB |

Energies

Energy Value Units
SCF Done: -502.361347290 Eh
Zero-point correction 0.234509 Eh
Thermal correction to Energy 0.246926 Eh
Thermal correction to Enthalpy 0.247870 Eh
Thermal correction to Gibbs Free Energy 0.195198 Eh
Sum of electronic and zero-point Energies -502.126839 Eh
Sum of electronic and thermal Energies -502.114422 Eh
Sum of electronic and thermal Enthalpies -502.113478 Eh
Sum of electronic and thermal Free Energies -502.166149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7340 -4.9311 -0.1079 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7890 -76.5786 -65.9029 -11.2907 0.3158 -0.0718

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