GENERAL INFO

Title: 000041285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27491
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: -502.359474932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8039 5.2719 -0.3442 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6327 -77.7412 -66.8757 9.2203 0.1984 1.1677

JOB |

Energies

Energy Value Units
SCF Done: -502.359481897 Eh
Zero-point correction 0.234450 Eh
Thermal correction to Energy 0.246830 Eh
Thermal correction to Enthalpy 0.247775 Eh
Thermal correction to Gibbs Free Energy 0.195203 Eh
Sum of electronic and zero-point Energies -502.125031 Eh
Sum of electronic and thermal Energies -502.112651 Eh
Sum of electronic and thermal Enthalpies -502.111707 Eh
Sum of electronic and thermal Free Energies -502.164279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 5.3098 -0.2260 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9199 -79.1407 -66.8321 9.2811 0.4199 0.9345

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