GENERAL INFO

Title: 000015612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11320
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: -731.148957392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.0540 0.0263 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3074 -102.4461 -88.4005 0.0309 0.3419 0.1447

JOB |

Energies

Energy Value Units
SCF Done: -731.148956417 Eh
Zero-point correction 0.296055 Eh
Thermal correction to Energy 0.314278 Eh
Thermal correction to Enthalpy 0.315222 Eh
Thermal correction to Gibbs Free Energy 0.246352 Eh
Sum of electronic and zero-point Energies -730.852901 Eh
Sum of electronic and thermal Energies -730.834679 Eh
Sum of electronic and thermal Enthalpies -730.833734 Eh
Sum of electronic and thermal Free Energies -730.902604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.0540 -0.0149 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3072 -102.4911 -88.3998 -0.0057 0.3389 -0.0972

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