GENERAL INFO

Title: 000251352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155077
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: -543.978614998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1253 0.3606 -0.4216 0.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2724 -75.8770 -78.9805 1.9620 3.1367 -3.8088

JOB |

Energies

Energy Value Units
SCF Done: -543.978590097 Eh
Zero-point correction 0.304287 Eh
Thermal correction to Energy 0.320489 Eh
Thermal correction to Enthalpy 0.321433 Eh
Thermal correction to Gibbs Free Energy 0.260717 Eh
Sum of electronic and zero-point Energies -543.674303 Eh
Sum of electronic and thermal Energies -543.658101 Eh
Sum of electronic and thermal Enthalpies -543.657157 Eh
Sum of electronic and thermal Free Energies -543.717873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1135 0.1008 0.5484 0.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5383 -79.7525 -74.7738 -3.5704 1.9610 3.1591

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