GENERAL INFO

Title: 000240256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.308391006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 2.7446 1.9853 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9559 -82.8744 -69.8478 3.5237 -0.7762 7.8851

JOB |

Energies

Energy Value Units
SCF Done: -576.308380781 Eh
Zero-point correction 0.215293 Eh
Thermal correction to Energy 0.228352 Eh
Thermal correction to Enthalpy 0.229296 Eh
Thermal correction to Gibbs Free Energy 0.174858 Eh
Sum of electronic and zero-point Energies -576.093088 Eh
Sum of electronic and thermal Energies -576.080029 Eh
Sum of electronic and thermal Enthalpies -576.079085 Eh
Sum of electronic and thermal Free Energies -576.133523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2587 0.8200 3.2785 3.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4192 -85.6624 -70.1310 2.2623 1.7077 -6.2988

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