GENERAL INFO

Title: 000025733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 4
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: -694.203421792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 6.2942 0.0499 6.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4297 -91.3066 -86.4727 -5.5579 -0.1322 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -694.203420849 Eh
Zero-point correction 0.312715 Eh
Thermal correction to Energy 0.330921 Eh
Thermal correction to Enthalpy 0.331865 Eh
Thermal correction to Gibbs Free Energy 0.262769 Eh
Sum of electronic and zero-point Energies -693.890706 Eh
Sum of electronic and thermal Energies -693.872500 Eh
Sum of electronic and thermal Enthalpies -693.871556 Eh
Sum of electronic and thermal Free Energies -693.940651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 6.2946 0.0134 6.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4713 -91.6808 -86.4723 5.6737 -0.0848 -0.0021

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