GENERAL INFO

Title: 000047805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30937
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: -502.336400874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5316 1.2655 -0.0010 1.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2326 -72.7146 -67.8298 -0.2336 0.0073 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -502.336404832 Eh
Zero-point correction 0.232532 Eh
Thermal correction to Energy 0.244333 Eh
Thermal correction to Enthalpy 0.245277 Eh
Thermal correction to Gibbs Free Energy 0.194926 Eh
Sum of electronic and zero-point Energies -502.103873 Eh
Sum of electronic and thermal Energies -502.092072 Eh
Sum of electronic and thermal Enthalpies -502.091127 Eh
Sum of electronic and thermal Free Energies -502.141479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 1.2675 -0.0023 1.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2816 -72.7753 -67.8297 0.2707 0.0066 0.0082

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