GENERAL INFO

Title: 000062218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.179326116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9446 2.6733 0.7669 2.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2961 -65.5947 -63.3135 3.8778 2.7705 -1.0507

JOB |

Energies

Energy Value Units
SCF Done: -427.179361169 Eh
Zero-point correction 0.227364 Eh
Thermal correction to Energy 0.240032 Eh
Thermal correction to Enthalpy 0.240976 Eh
Thermal correction to Gibbs Free Energy 0.187549 Eh
Sum of electronic and zero-point Energies -426.951998 Eh
Sum of electronic and thermal Energies -426.939329 Eh
Sum of electronic and thermal Enthalpies -426.938385 Eh
Sum of electronic and thermal Free Energies -426.991812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0223 2.5321 1.0816 2.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7834 -65.4938 -63.7870 3.5570 3.1772 -1.5196

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