GENERAL INFO

Title: 000223797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O4
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: -694.232819858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2669 0.9889 2.4485 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5841 -81.3354 -93.4267 -4.5916 -0.5111 -0.8240

JOB |

Energies

Energy Value Units
SCF Done: -694.232878980 Eh
Zero-point correction 0.312373 Eh
Thermal correction to Energy 0.331101 Eh
Thermal correction to Enthalpy 0.332045 Eh
Thermal correction to Gibbs Free Energy 0.263006 Eh
Sum of electronic and zero-point Energies -693.920506 Eh
Sum of electronic and thermal Energies -693.901778 Eh
Sum of electronic and thermal Enthalpies -693.900834 Eh
Sum of electronic and thermal Free Energies -693.969873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1003 1.3972 2.2543 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7264 -83.3006 -92.0005 -4.2706 -1.9395 -2.3627

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