GENERAL INFO

Title: 000118122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 3
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: -656.008959197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1797 -1.0171 -0.0541 2.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4140 -78.1013 -92.0283 -0.4004 -0.7888 -4.1651

JOB |

Energies

Energy Value Units
SCF Done: -656.008930440 Eh
Zero-point correction 0.294060 Eh
Thermal correction to Energy 0.309979 Eh
Thermal correction to Enthalpy 0.310924 Eh
Thermal correction to Gibbs Free Energy 0.250999 Eh
Sum of electronic and zero-point Energies -655.714870 Eh
Sum of electronic and thermal Energies -655.698951 Eh
Sum of electronic and thermal Enthalpies -655.698007 Eh
Sum of electronic and thermal Free Energies -655.757931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1616 1.0476 -0.1366 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5004 -78.0286 -92.1632 -0.4572 0.6647 4.0504

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