GENERAL INFO

Title: 000181106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.172930903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2240 2.8986 0.0669 2.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6248 -65.7752 -63.1937 6.7953 0.1675 -0.0799

JOB |

Energies

Energy Value Units
SCF Done: -427.172932252 Eh
Zero-point correction 0.227271 Eh
Thermal correction to Energy 0.239963 Eh
Thermal correction to Enthalpy 0.240907 Eh
Thermal correction to Gibbs Free Energy 0.187063 Eh
Sum of electronic and zero-point Energies -426.945662 Eh
Sum of electronic and thermal Energies -426.932970 Eh
Sum of electronic and thermal Enthalpies -426.932025 Eh
Sum of electronic and thermal Free Energies -426.985869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 -2.8984 -0.0047 2.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4882 -65.8421 -63.1914 -7.2313 -0.0233 0.0013

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