GENERAL INFO

Title: 000267184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165332
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: -920.148596318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4744 0.8612 1.4141 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9361 -117.7806 -111.7048 -6.9638 -2.5201 -2.7105

JOB |

Energies

Energy Value Units
SCF Done: -920.148591269 Eh
Zero-point correction 0.302838 Eh
Thermal correction to Energy 0.323167 Eh
Thermal correction to Enthalpy 0.324111 Eh
Thermal correction to Gibbs Free Energy 0.251316 Eh
Sum of electronic and zero-point Energies -919.845753 Eh
Sum of electronic and thermal Energies -919.825424 Eh
Sum of electronic and thermal Enthalpies -919.824480 Eh
Sum of electronic and thermal Free Energies -919.897275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4958 1.3240 -0.9838 1.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7883 -118.9804 -110.7525 7.2371 0.2233 -0.1495

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