GENERAL INFO

Title: 000141565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73261
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: -502.342448532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -6.0642 -0.4885 6.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9418 -75.8901 -65.3461 -0.0031 -0.1246 -0.6780

JOB |

Energies

Energy Value Units
SCF Done: -502.342416082 Eh
Zero-point correction 0.229606 Eh
Thermal correction to Energy 0.243292 Eh
Thermal correction to Enthalpy 0.244236 Eh
Thermal correction to Gibbs Free Energy 0.186231 Eh
Sum of electronic and zero-point Energies -502.112811 Eh
Sum of electronic and thermal Energies -502.099124 Eh
Sum of electronic and thermal Enthalpies -502.098180 Eh
Sum of electronic and thermal Free Energies -502.156185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -6.0812 0.1789 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9423 -76.4064 -65.2945 0.0088 -0.1228 -0.0129

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