GENERAL INFO

Title: 000261545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169093
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: -695.196503596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4639 -3.1346 -0.3042 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0705 -98.0895 -88.8336 -6.4081 1.5058 -0.5062

JOB |

Energies

Energy Value Units
SCF Done: -695.196516088 Eh
Zero-point correction 0.319949 Eh
Thermal correction to Energy 0.337892 Eh
Thermal correction to Enthalpy 0.338836 Eh
Thermal correction to Gibbs Free Energy 0.270057 Eh
Sum of electronic and zero-point Energies -694.876568 Eh
Sum of electronic and thermal Energies -694.858624 Eh
Sum of electronic and thermal Enthalpies -694.857680 Eh
Sum of electronic and thermal Free Energies -694.926459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4575 -3.1503 0.1592 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2563 -98.0519 -88.8956 -6.2712 2.5136 0.9705

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