GENERAL INFO

Title: 000276375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191858
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: -845.246868172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5721 -106.4466 -109.6593 -12.3759 8.2887 -6.8442

JOB |

Energies

Energy Value Units
SCF Done: -845.246697688 Eh
Zero-point correction 0.320174 Eh
Thermal correction to Energy 0.335793 Eh
Thermal correction to Enthalpy 0.336738 Eh
Thermal correction to Gibbs Free Energy 0.276090 Eh
Sum of electronic and zero-point Energies -844.926524 Eh
Sum of electronic and thermal Energies -844.910904 Eh
Sum of electronic and thermal Enthalpies -844.909960 Eh
Sum of electronic and thermal Free Energies -844.970608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8670 -104.3124 -111.5006 13.3475 -6.7373 -6.3042

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