GENERAL INFO

Title: 000099868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 1
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: -468.837716239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 -1.3566 1.2118 1.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7299 -69.5990 -74.0030 1.1155 0.4068 2.7368

JOB |

Energies

Energy Value Units
SCF Done: -468.837727088 Eh
Zero-point correction 0.301049 Eh
Thermal correction to Energy 0.316257 Eh
Thermal correction to Enthalpy 0.317201 Eh
Thermal correction to Gibbs Free Energy 0.256899 Eh
Sum of electronic and zero-point Energies -468.536678 Eh
Sum of electronic and thermal Energies -468.521470 Eh
Sum of electronic and thermal Enthalpies -468.520526 Eh
Sum of electronic and thermal Free Energies -468.580828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3674 -1.1216 -1.4311 1.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7212 -68.8091 -74.7512 -1.1908 0.2184 -1.7839

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