GENERAL INFO

Title: 000221260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O4
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: -772.646224102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6457 0.4639 0.0485 1.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5578 -94.5756 -99.8763 -2.3958 0.5862 1.5374

JOB |

Energies

Energy Value Units
SCF Done: -772.646221960 Eh
Zero-point correction 0.362310 Eh
Thermal correction to Energy 0.384331 Eh
Thermal correction to Enthalpy 0.385275 Eh
Thermal correction to Gibbs Free Energy 0.312340 Eh
Sum of electronic and zero-point Energies -772.283912 Eh
Sum of electronic and thermal Energies -772.261891 Eh
Sum of electronic and thermal Enthalpies -772.260947 Eh
Sum of electronic and thermal Free Energies -772.333882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6431 -0.4656 0.0934 1.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1767 -94.3455 -100.1553 2.1997 -0.2645 1.2261

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