GENERAL INFO

Title: 000250124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5
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: -919.188703938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3374 -1.7483 -1.0813 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9683 -106.2807 -106.9561 8.0575 2.8566 -2.5434

JOB |

Energies

Energy Value Units
SCF Done: -919.188675565 Eh
Zero-point correction 0.294472 Eh
Thermal correction to Energy 0.314555 Eh
Thermal correction to Enthalpy 0.315499 Eh
Thermal correction to Gibbs Free Energy 0.244094 Eh
Sum of electronic and zero-point Energies -918.894203 Eh
Sum of electronic and thermal Energies -918.874121 Eh
Sum of electronic and thermal Enthalpies -918.873177 Eh
Sum of electronic and thermal Free Energies -918.944581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3554 0.5931 1.9459 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3333 -104.2260 -108.3948 -4.5124 -6.7768 -0.1811

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