GENERAL INFO

Title: 000245377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.377029784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0560 -0.6815 -1.7332 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8959 -102.3624 -98.6783 -8.8191 -3.0833 -1.7906

JOB |

Energies

Energy Value Units
SCF Done: -770.377031526 Eh
Zero-point correction 0.326245 Eh
Thermal correction to Energy 0.345101 Eh
Thermal correction to Enthalpy 0.346045 Eh
Thermal correction to Gibbs Free Energy 0.275853 Eh
Sum of electronic and zero-point Energies -770.050787 Eh
Sum of electronic and thermal Energies -770.031931 Eh
Sum of electronic and thermal Enthalpies -770.030987 Eh
Sum of electronic and thermal Free Energies -770.101178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8169 -2.0907 0.1517 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0774 -100.1442 -98.1873 -3.5266 9.0084 2.0829

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