GENERAL INFO

Title: 000113734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -579.841794512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9338 -1.0406 -4.2669 4.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8472 -74.3938 -77.0218 0.7013 5.1737 -5.1445

JOB |

Energies

Energy Value Units
SCF Done: -579.841762620 Eh
Zero-point correction 0.279116 Eh
Thermal correction to Energy 0.295455 Eh
Thermal correction to Enthalpy 0.296399 Eh
Thermal correction to Gibbs Free Energy 0.233745 Eh
Sum of electronic and zero-point Energies -579.562646 Eh
Sum of electronic and thermal Energies -579.546308 Eh
Sum of electronic and thermal Enthalpies -579.545363 Eh
Sum of electronic and thermal Free Energies -579.608018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 -1.4625 -4.1432 4.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9260 -75.4289 -76.1217 0.9690 4.9803 -5.5777

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