GENERAL INFO

Title: 000089181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 1
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: -428.396363800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0935 -2.7698 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7151 -63.0431 -68.0553 -1.2664 -0.0396 0.1894

JOB |

Energies

Energy Value Units
SCF Done: -428.396339448 Eh
Zero-point correction 0.249836 Eh
Thermal correction to Energy 0.263237 Eh
Thermal correction to Enthalpy 0.264182 Eh
Thermal correction to Gibbs Free Energy 0.209931 Eh
Sum of electronic and zero-point Energies -428.146503 Eh
Sum of electronic and thermal Energies -428.133102 Eh
Sum of electronic and thermal Enthalpies -428.132158 Eh
Sum of electronic and thermal Free Energies -428.186409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 0.0163 -2.7713 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8522 -62.8998 -68.1165 -1.3295 0.0130 0.0364

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