GENERAL INFO

Title: 000017380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 2
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: -504.720226697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.3078 0.0119 0.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4278 -69.1745 -70.4538 0.1742 -4.8140 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -504.720216422 Eh
Zero-point correction 0.276581 Eh
Thermal correction to Energy 0.291369 Eh
Thermal correction to Enthalpy 0.292313 Eh
Thermal correction to Gibbs Free Energy 0.234170 Eh
Sum of electronic and zero-point Energies -504.443636 Eh
Sum of electronic and thermal Energies -504.428847 Eh
Sum of electronic and thermal Enthalpies -504.427903 Eh
Sum of electronic and thermal Free Energies -504.486046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 0.3075 -0.0012 0.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8138 -69.1693 -72.0722 -0.0267 -4.1618 -0.0163

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