GENERAL INFO

Title: 000240146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152699
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: -617.915266240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5386 -1.1088 1.1087 1.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6225 -76.7471 -79.7271 -5.3363 6.4465 0.2297

JOB |

Energies

Energy Value Units
SCF Done: -617.915266073 Eh
Zero-point correction 0.287636 Eh
Thermal correction to Energy 0.303500 Eh
Thermal correction to Enthalpy 0.304445 Eh
Thermal correction to Gibbs Free Energy 0.242876 Eh
Sum of electronic and zero-point Energies -617.627630 Eh
Sum of electronic and thermal Energies -617.611766 Eh
Sum of electronic and thermal Enthalpies -617.610821 Eh
Sum of electronic and thermal Free Energies -617.672390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 1.1251 -1.1015 1.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8610 -76.6800 -79.6769 5.1382 -6.3543 0.1741

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