GENERAL INFO

Title: 000192001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114775
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: -502.321606052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 0.0955 2.0145 2.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3085 -61.4400 -74.5236 -2.7287 -0.5972 5.3552

JOB |

Energies

Energy Value Units
SCF Done: -502.321553193 Eh
Zero-point correction 0.230818 Eh
Thermal correction to Energy 0.244893 Eh
Thermal correction to Enthalpy 0.245837 Eh
Thermal correction to Gibbs Free Energy 0.189035 Eh
Sum of electronic and zero-point Energies -502.090735 Eh
Sum of electronic and thermal Energies -502.076660 Eh
Sum of electronic and thermal Enthalpies -502.075716 Eh
Sum of electronic and thermal Free Energies -502.132518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5628 -0.3365 -2.0039 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6725 -60.4434 -74.4026 -0.8587 2.4180 -5.1344

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