GENERAL INFO

Title: 000081765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 4
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: -731.079321586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 -2.1188 -2.2175 3.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9174 -87.2397 -87.6335 -3.9981 -5.1266 -3.4245

JOB |

Energies

Energy Value Units
SCF Done: -731.079303624 Eh
Zero-point correction 0.295108 Eh
Thermal correction to Energy 0.312960 Eh
Thermal correction to Enthalpy 0.313904 Eh
Thermal correction to Gibbs Free Energy 0.244724 Eh
Sum of electronic and zero-point Energies -730.784196 Eh
Sum of electronic and thermal Energies -730.766344 Eh
Sum of electronic and thermal Enthalpies -730.765399 Eh
Sum of electronic and thermal Free Energies -730.834580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8572 2.4465 1.9007 3.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6096 -88.4238 -87.0286 4.7797 4.5305 -3.6367

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