GENERAL INFO

Title: 000254446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.204627486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 1.1310 3.4364 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3500 -96.3797 -89.3613 13.4722 -3.7669 6.9214

JOB |

Energies

Energy Value Units
SCF Done: -695.204551691 Eh
Zero-point correction 0.319557 Eh
Thermal correction to Energy 0.338056 Eh
Thermal correction to Enthalpy 0.339001 Eh
Thermal correction to Gibbs Free Energy 0.272062 Eh
Sum of electronic and zero-point Energies -694.884994 Eh
Sum of electronic and thermal Energies -694.866495 Eh
Sum of electronic and thermal Enthalpies -694.865551 Eh
Sum of electronic and thermal Free Energies -694.932490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1046 -1.8086 -3.1319 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5780 -89.8555 -93.0141 -11.7358 6.9620 6.8505

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