GENERAL INFO

Title: 000284528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.274767785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4279 -95.8571 -113.0420 -0.0440 -9.9448 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -845.274935833 Eh
Zero-point correction 0.317230 Eh
Thermal correction to Energy 0.333551 Eh
Thermal correction to Enthalpy 0.334495 Eh
Thermal correction to Gibbs Free Energy 0.276913 Eh
Sum of electronic and zero-point Energies -844.957706 Eh
Sum of electronic and thermal Energies -844.941385 Eh
Sum of electronic and thermal Enthalpies -844.940441 Eh
Sum of electronic and thermal Free Energies -844.998023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9815 -95.8578 -114.4880 -0.0011 -10.4365 -0.0024

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