GENERAL INFO

Title: 000269507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.814350212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7581 2.7003 -0.2160 3.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1360 -88.3195 -89.2998 -6.7556 -3.7184 0.8923

JOB |

Energies

Energy Value Units
SCF Done: -654.814383944 Eh
Zero-point correction 0.269972 Eh
Thermal correction to Energy 0.285792 Eh
Thermal correction to Enthalpy 0.286736 Eh
Thermal correction to Gibbs Free Energy 0.227375 Eh
Sum of electronic and zero-point Energies -654.544412 Eh
Sum of electronic and thermal Energies -654.528592 Eh
Sum of electronic and thermal Enthalpies -654.527648 Eh
Sum of electronic and thermal Free Energies -654.587009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5647 2.8891 -0.1459 3.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5117 -89.6364 -89.1560 -6.0461 -4.1262 0.7217

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