GENERAL INFO

Title: 000278599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O
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: -425.980883433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2938 0.1879 2.3667 2.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6850 -58.1912 -64.4316 -0.0199 1.0810 -0.5015

JOB |

Energies

Energy Value Units
SCF Done: -425.980881310 Eh
Zero-point correction 0.210977 Eh
Thermal correction to Energy 0.219641 Eh
Thermal correction to Enthalpy 0.220585 Eh
Thermal correction to Gibbs Free Energy 0.178117 Eh
Sum of electronic and zero-point Energies -425.769904 Eh
Sum of electronic and thermal Energies -425.761240 Eh
Sum of electronic and thermal Enthalpies -425.760296 Eh
Sum of electronic and thermal Free Energies -425.802764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 0.1747 -2.3689 2.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6836 -58.1864 -64.5929 0.0259 1.0986 0.4732

Report data Creative Commons License
This HTML file Creative Commons License