GENERAL INFO

Title: 000111312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88542
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: -502.358636846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8792 -0.3487 1.8999 2.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0105 -66.6220 -70.7506 1.2259 -7.9374 0.6200

JOB |

Energies

Energy Value Units
SCF Done: -502.358579957 Eh
Zero-point correction 0.235379 Eh
Thermal correction to Energy 0.247479 Eh
Thermal correction to Enthalpy 0.248423 Eh
Thermal correction to Gibbs Free Energy 0.196949 Eh
Sum of electronic and zero-point Energies -502.123201 Eh
Sum of electronic and thermal Energies -502.111101 Eh
Sum of electronic and thermal Enthalpies -502.110157 Eh
Sum of electronic and thermal Free Energies -502.161631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8311 -0.2572 -1.9360 2.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5934 -66.5447 -71.3427 -0.9190 -7.7968 -0.3379

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