GENERAL INFO

Title: 000061238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -578.629738468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3524 -2.5562 0.7173 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4320 -78.8563 -74.9367 1.1969 2.5528 -1.0563

JOB |

Energies

Energy Value Units
SCF Done: -578.629667814 Eh
Zero-point correction 0.254552 Eh
Thermal correction to Energy 0.270500 Eh
Thermal correction to Enthalpy 0.271444 Eh
Thermal correction to Gibbs Free Energy 0.211061 Eh
Sum of electronic and zero-point Energies -578.375115 Eh
Sum of electronic and thermal Energies -578.359168 Eh
Sum of electronic and thermal Enthalpies -578.358224 Eh
Sum of electronic and thermal Free Energies -578.418607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3360 2.2533 1.4084 2.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4093 -79.7641 -74.5597 1.8410 -2.0039 -0.2263

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