GENERAL INFO

Title: 000152808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 5
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: -767.000781323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -6.7237 0.0307 6.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9192 -96.4019 -89.9249 -0.0584 -6.9250 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -767.000785025 Eh
Zero-point correction 0.268505 Eh
Thermal correction to Energy 0.287545 Eh
Thermal correction to Enthalpy 0.288489 Eh
Thermal correction to Gibbs Free Energy 0.217631 Eh
Sum of electronic and zero-point Energies -766.732280 Eh
Sum of electronic and thermal Energies -766.713240 Eh
Sum of electronic and thermal Enthalpies -766.712296 Eh
Sum of electronic and thermal Free Energies -766.783154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.7239 0.0030 6.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7317 -97.8136 -90.1112 -0.0008 -6.6194 -0.0005

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