GENERAL INFO

Title: 000211120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O6
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: -997.951696972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -0.6701 -2.3507 2.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1438 -113.8278 -123.3993 2.8820 2.6189 -3.7238

JOB |

Energies

Energy Value Units
SCF Done: -997.951589092 Eh
Zero-point correction 0.366811 Eh
Thermal correction to Energy 0.388687 Eh
Thermal correction to Enthalpy 0.389631 Eh
Thermal correction to Gibbs Free Energy 0.313698 Eh
Sum of electronic and zero-point Energies -997.584778 Eh
Sum of electronic and thermal Energies -997.562902 Eh
Sum of electronic and thermal Enthalpies -997.561958 Eh
Sum of electronic and thermal Free Energies -997.637891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 0.4824 -2.3928 2.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6618 -114.7154 -124.0099 3.3125 -2.0242 3.8151

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