GENERAL INFO

Title: 000108556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85905
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: -502.246344718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1150 -0.7404 2.2503 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7199 -67.8516 -68.3773 -0.5386 4.2093 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -502.246328135 Eh
Zero-point correction 0.229747 Eh
Thermal correction to Energy 0.244101 Eh
Thermal correction to Enthalpy 0.245045 Eh
Thermal correction to Gibbs Free Energy 0.186412 Eh
Sum of electronic and zero-point Energies -502.016581 Eh
Sum of electronic and thermal Energies -502.002227 Eh
Sum of electronic and thermal Enthalpies -502.001283 Eh
Sum of electronic and thermal Free Energies -502.059916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0722 -0.8997 2.2317 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9177 -67.7962 -68.2030 -0.6850 3.7075 -0.0498

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