GENERAL INFO

Title: 000277089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -694.047013266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 -0.3136 -2.6813 2.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8229 -94.9364 -91.6633 -3.1202 1.8981 0.9059

JOB |

Energies

Energy Value Units
SCF Done: -694.047095462 Eh
Zero-point correction 0.301011 Eh
Thermal correction to Energy 0.317213 Eh
Thermal correction to Enthalpy 0.318157 Eh
Thermal correction to Gibbs Free Energy 0.257576 Eh
Sum of electronic and zero-point Energies -693.746084 Eh
Sum of electronic and thermal Energies -693.729882 Eh
Sum of electronic and thermal Enthalpies -693.728938 Eh
Sum of electronic and thermal Free Energies -693.789520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5018 -0.5871 2.6412 2.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2064 -94.9995 -92.3826 0.6884 2.0036 -1.8756

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