GENERAL INFO

Title: 000086741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 3
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: -500.194831348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4953 -0.2486 -1.7689 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9292 -61.9255 -61.7952 -0.2544 -3.5432 0.5605

JOB |

Energies

Energy Value Units
SCF Done: -500.194788969 Eh
Zero-point correction 0.202316 Eh
Thermal correction to Energy 0.215021 Eh
Thermal correction to Enthalpy 0.215965 Eh
Thermal correction to Gibbs Free Energy 0.162649 Eh
Sum of electronic and zero-point Energies -499.992473 Eh
Sum of electronic and thermal Energies -499.979768 Eh
Sum of electronic and thermal Enthalpies -499.978824 Eh
Sum of electronic and thermal Free Energies -500.032140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4899 0.7882 1.6142 3.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0593 -61.1757 -63.0399 1.8425 3.5287 0.3337

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