GENERAL INFO

Title: 000275615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173594
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: -427.156057446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3314 0.1581 1.8236 2.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8730 -62.4690 -62.1850 -0.4015 -6.3940 -1.6306

JOB |

Energies

Energy Value Units
SCF Done: -427.156079577 Eh
Zero-point correction 0.232569 Eh
Thermal correction to Energy 0.242514 Eh
Thermal correction to Enthalpy 0.243459 Eh
Thermal correction to Gibbs Free Energy 0.198354 Eh
Sum of electronic and zero-point Energies -426.923511 Eh
Sum of electronic and thermal Energies -426.913565 Eh
Sum of electronic and thermal Enthalpies -426.912621 Eh
Sum of electronic and thermal Free Energies -426.957725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3287 0.1232 1.8285 2.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8667 -62.4334 -62.2082 -0.2761 -6.4410 -1.4274

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