GENERAL INFO

Title: 000240995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2
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: -504.709861891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1332 -2.2998 1.9224 3.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4513 -72.6031 -68.8300 11.3431 -5.4473 2.7220

JOB |

Energies

Energy Value Units
SCF Done: -504.709845626 Eh
Zero-point correction 0.277325 Eh
Thermal correction to Energy 0.292162 Eh
Thermal correction to Enthalpy 0.293106 Eh
Thermal correction to Gibbs Free Energy 0.234053 Eh
Sum of electronic and zero-point Energies -504.432521 Eh
Sum of electronic and thermal Energies -504.417684 Eh
Sum of electronic and thermal Enthalpies -504.416739 Eh
Sum of electronic and thermal Free Energies -504.475792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 2.2512 1.9744 3.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9638 -71.9829 -68.7981 11.1308 5.6721 -2.5550

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