GENERAL INFO

Title: 000170993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -502.359921304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2039 -0.8568 1.2644 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9726 -67.6774 -71.5622 2.8062 -4.1050 2.6638

JOB |

Energies

Energy Value Units
SCF Done: -502.359905287 Eh
Zero-point correction 0.235311 Eh
Thermal correction to Energy 0.246556 Eh
Thermal correction to Enthalpy 0.247500 Eh
Thermal correction to Gibbs Free Energy 0.198513 Eh
Sum of electronic and zero-point Energies -502.124594 Eh
Sum of electronic and thermal Energies -502.113350 Eh
Sum of electronic and thermal Enthalpies -502.112405 Eh
Sum of electronic and thermal Free Energies -502.161392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1970 -0.7499 -1.3317 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9319 -67.4110 -71.8733 -2.4053 -4.3091 -2.4066

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