GENERAL INFO

Title: 000244177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149449
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: -617.939180931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 2.3666 1.9284 3.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6239 -80.7170 -83.6818 -1.0138 3.3124 0.1027

JOB |

Energies

Energy Value Units
SCF Done: -617.939083050 Eh
Zero-point correction 0.285247 Eh
Thermal correction to Energy 0.302091 Eh
Thermal correction to Enthalpy 0.303035 Eh
Thermal correction to Gibbs Free Energy 0.241698 Eh
Sum of electronic and zero-point Energies -617.653836 Eh
Sum of electronic and thermal Energies -617.636992 Eh
Sum of electronic and thermal Enthalpies -617.636048 Eh
Sum of electronic and thermal Free Energies -617.697385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 2.4041 -1.8848 3.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3433 -80.7104 -83.3935 1.2507 3.9838 0.4784

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