GENERAL INFO

Title: 000044788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28561
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: -578.694879041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9647 0.2449 2.1832 2.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7553 -74.9935 -75.0952 -1.3297 -6.2512 3.3926

JOB |

Energies

Energy Value Units
SCF Done: -578.694934776 Eh
Zero-point correction 0.258991 Eh
Thermal correction to Energy 0.274143 Eh
Thermal correction to Enthalpy 0.275087 Eh
Thermal correction to Gibbs Free Energy 0.215786 Eh
Sum of electronic and zero-point Energies -578.435943 Eh
Sum of electronic and thermal Energies -578.420792 Eh
Sum of electronic and thermal Enthalpies -578.419848 Eh
Sum of electronic and thermal Free Energies -578.479149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9414 -0.1877 -2.1992 2.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8001 -74.7355 -75.4618 1.2533 6.1091 3.9279

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