GENERAL INFO

Title: 000228850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -694.023394850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 0.5828 4.0063 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4829 -84.6229 -100.1709 2.2485 3.5857 -0.3583

JOB |

Energies

Energy Value Units
SCF Done: -694.023339741 Eh
Zero-point correction 0.299785 Eh
Thermal correction to Energy 0.316354 Eh
Thermal correction to Enthalpy 0.317298 Eh
Thermal correction to Gibbs Free Energy 0.254605 Eh
Sum of electronic and zero-point Energies -693.723555 Eh
Sum of electronic and thermal Energies -693.706986 Eh
Sum of electronic and thermal Enthalpies -693.706041 Eh
Sum of electronic and thermal Free Energies -693.768734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 -0.4350 -4.0298 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6041 -84.7372 -100.7526 -2.0550 -3.9599 -0.0615

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