GENERAL INFO

Title: 000077410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -690.683025785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3025 1.8401 0.0427 1.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4984 -72.8215 -94.7780 0.2482 5.9246 -0.7284

JOB |

Energies

Energy Value Units
SCF Done: -690.683035065 Eh
Zero-point correction 0.246527 Eh
Thermal correction to Energy 0.262621 Eh
Thermal correction to Enthalpy 0.263565 Eh
Thermal correction to Gibbs Free Energy 0.200951 Eh
Sum of electronic and zero-point Energies -690.436508 Eh
Sum of electronic and thermal Energies -690.420415 Eh
Sum of electronic and thermal Enthalpies -690.419470 Eh
Sum of electronic and thermal Free Energies -690.482084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9309 1.6165 -0.0037 1.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7093 -73.4269 -94.0516 -0.7497 6.0410 3.7371

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