GENERAL INFO

Title: 000266846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.150022831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5292 0.0000 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7049 -107.6716 -120.7307 -0.0004 5.2635 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -920.150023218 Eh
Zero-point correction 0.302125 Eh
Thermal correction to Energy 0.322761 Eh
Thermal correction to Enthalpy 0.323705 Eh
Thermal correction to Gibbs Free Energy 0.252291 Eh
Sum of electronic and zero-point Energies -919.847899 Eh
Sum of electronic and thermal Energies -919.827262 Eh
Sum of electronic and thermal Enthalpies -919.826318 Eh
Sum of electronic and thermal Free Energies -919.897732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5292 0.0000 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7213 -107.7024 -120.7142 -0.0005 5.3010 -0.0001

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