GENERAL INFO

Title: 000078191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 3
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: -619.113651589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 0.1469 -2.7943 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3181 -76.0273 -83.7218 0.0789 0.0395 0.4578

JOB |

Energies

Energy Value Units
SCF Done: -619.113589726 Eh
Zero-point correction 0.306300 Eh
Thermal correction to Energy 0.322324 Eh
Thermal correction to Enthalpy 0.323268 Eh
Thermal correction to Gibbs Free Energy 0.262934 Eh
Sum of electronic and zero-point Energies -618.807290 Eh
Sum of electronic and thermal Energies -618.791266 Eh
Sum of electronic and thermal Enthalpies -618.790322 Eh
Sum of electronic and thermal Free Energies -618.850656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 0.0860 2.7973 2.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9960 -76.3392 -84.2476 -0.0234 0.3374 0.0836

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