GENERAL INFO

Title: 000251822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.924046440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7102 -1.6109 0.4115 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0799 -77.8171 -85.5381 -2.0002 -3.0033 -3.9202

JOB |

Energies

Energy Value Units
SCF Done: -617.924073656 Eh
Zero-point correction 0.286983 Eh
Thermal correction to Energy 0.303824 Eh
Thermal correction to Enthalpy 0.304768 Eh
Thermal correction to Gibbs Free Energy 0.239345 Eh
Sum of electronic and zero-point Energies -617.637090 Eh
Sum of electronic and thermal Energies -617.620250 Eh
Sum of electronic and thermal Enthalpies -617.619306 Eh
Sum of electronic and thermal Free Energies -617.684729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5511 1.5895 -0.6621 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2187 -76.4611 -86.1699 -0.1343 4.0063 -2.9861

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