GENERAL INFO

Title: 000008914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.581180237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8156 0.2003 1.3169 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7315 -64.9436 -63.2019 1.3747 8.1967 1.5970

JOB |

Energies

Energy Value Units
SCF Done: -429.581172351 Eh
Zero-point correction 0.273812 Eh
Thermal correction to Energy 0.287642 Eh
Thermal correction to Enthalpy 0.288587 Eh
Thermal correction to Gibbs Free Energy 0.232189 Eh
Sum of electronic and zero-point Energies -429.307361 Eh
Sum of electronic and thermal Energies -429.293530 Eh
Sum of electronic and thermal Enthalpies -429.292586 Eh
Sum of electronic and thermal Free Energies -429.348984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8060 -0.2382 1.3237 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6259 -64.8706 -63.4163 1.6437 -8.3290 -1.6050

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