GENERAL INFO

Title: 000218608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -656.003834771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 -0.7372 0.1661 0.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6335 -95.2228 -83.3791 -12.7526 -6.8778 -4.4293

JOB |

Energies

Energy Value Units
SCF Done: -656.003850687 Eh
Zero-point correction 0.294871 Eh
Thermal correction to Energy 0.311137 Eh
Thermal correction to Enthalpy 0.312081 Eh
Thermal correction to Gibbs Free Energy 0.247190 Eh
Sum of electronic and zero-point Energies -655.708980 Eh
Sum of electronic and thermal Energies -655.692714 Eh
Sum of electronic and thermal Enthalpies -655.691770 Eh
Sum of electronic and thermal Free Energies -655.756661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3798 0.7366 -0.1342 0.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1320 -95.2597 -83.7931 12.2433 7.3204 -5.0963

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