GENERAL INFO

Title: 000043222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.558519358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1891 -0.8939 -1.0962 1.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1001 -65.9375 -74.3172 0.8700 -2.0521 -2.7084

JOB |

Energies

Energy Value Units
SCF Done: -503.558518544 Eh
Zero-point correction 0.254778 Eh
Thermal correction to Energy 0.268927 Eh
Thermal correction to Enthalpy 0.269871 Eh
Thermal correction to Gibbs Free Energy 0.211433 Eh
Sum of electronic and zero-point Energies -503.303741 Eh
Sum of electronic and thermal Energies -503.289591 Eh
Sum of electronic and thermal Enthalpies -503.288647 Eh
Sum of electronic and thermal Free Energies -503.347086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 -0.9626 1.0390 1.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2078 -66.3227 -73.8177 -0.6284 -2.2903 3.2764

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