GENERAL INFO

Title: 000252940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5
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: -767.046871706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8212 0.0599 1.5969 1.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9000 -84.5745 -96.2032 -4.4070 0.5368 1.0431

JOB |

Energies

Energy Value Units
SCF Done: -767.046882093 Eh
Zero-point correction 0.272888 Eh
Thermal correction to Energy 0.291178 Eh
Thermal correction to Enthalpy 0.292123 Eh
Thermal correction to Gibbs Free Energy 0.223588 Eh
Sum of electronic and zero-point Energies -766.773995 Eh
Sum of electronic and thermal Energies -766.755704 Eh
Sum of electronic and thermal Enthalpies -766.754760 Eh
Sum of electronic and thermal Free Energies -766.823294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8258 -0.4435 -1.5329 1.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6579 -86.4629 -94.1056 3.8638 -0.7200 -4.0222

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