GENERAL INFO

Title: 000213095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2
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: -543.959319462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0354 -3.4504 -1.5508 3.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4607 -87.2238 -70.1481 -4.3305 -5.5968 -1.1096

JOB |

Energies

Energy Value Units
SCF Done: -543.959264184 Eh
Zero-point correction 0.306248 Eh
Thermal correction to Energy 0.321764 Eh
Thermal correction to Enthalpy 0.322709 Eh
Thermal correction to Gibbs Free Energy 0.264778 Eh
Sum of electronic and zero-point Energies -543.653016 Eh
Sum of electronic and thermal Energies -543.637500 Eh
Sum of electronic and thermal Enthalpies -543.636556 Eh
Sum of electronic and thermal Free Energies -543.694486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2251 3.3649 1.6003 3.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9973 -87.7374 -70.2915 3.4861 5.5817 -1.7837

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