GENERAL INFO

Title: 000085649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54114
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: -502.332650400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1157 0.5641 1.7380 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2062 -66.5146 -72.0402 2.7239 4.6298 -2.7060

JOB |

Energies

Energy Value Units
SCF Done: -502.332648671 Eh
Zero-point correction 0.231300 Eh
Thermal correction to Energy 0.244529 Eh
Thermal correction to Enthalpy 0.245473 Eh
Thermal correction to Gibbs Free Energy 0.189223 Eh
Sum of electronic and zero-point Energies -502.101348 Eh
Sum of electronic and thermal Energies -502.088120 Eh
Sum of electronic and thermal Enthalpies -502.087175 Eh
Sum of electronic and thermal Free Energies -502.143426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1237 1.2632 1.3136 2.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4896 -68.3505 -70.0770 -3.1094 -4.6447 -3.6757

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