GENERAL INFO

Title: 000231928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O
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: -467.637184125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4300 1.0410 1.3118 1.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7982 -73.1552 -66.6511 -1.7528 -5.5805 -1.6037

JOB |

Energies

Energy Value Units
SCF Done: -467.637212709 Eh
Zero-point correction 0.279876 Eh
Thermal correction to Energy 0.293056 Eh
Thermal correction to Enthalpy 0.294000 Eh
Thermal correction to Gibbs Free Energy 0.240998 Eh
Sum of electronic and zero-point Energies -467.357337 Eh
Sum of electronic and thermal Energies -467.344157 Eh
Sum of electronic and thermal Enthalpies -467.343213 Eh
Sum of electronic and thermal Free Energies -467.396215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 0.9118 -1.4058 1.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9568 -72.8592 -66.7414 1.2224 -5.6310 2.2398

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