GENERAL INFO

Title: 000273138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.159898833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5641 -0.2982 -1.8073 2.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8902 -59.6289 -63.9963 0.5618 5.5881 -0.4412

JOB |

Energies

Energy Value Units
SCF Done: -427.159900410 Eh
Zero-point correction 0.230003 Eh
Thermal correction to Energy 0.240544 Eh
Thermal correction to Enthalpy 0.241488 Eh
Thermal correction to Gibbs Free Energy 0.195363 Eh
Sum of electronic and zero-point Energies -426.929897 Eh
Sum of electronic and thermal Energies -426.919357 Eh
Sum of electronic and thermal Enthalpies -426.918413 Eh
Sum of electronic and thermal Free Energies -426.964537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5508 -0.3029 1.8179 2.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0617 -59.6283 -64.0945 -0.6022 5.7684 0.4528

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