GENERAL INFO

Title: 000266847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165588
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: -920.154782265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0035 -4.0828 4.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0505 -111.9197 -111.3748 -13.3261 -0.0021 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -920.154680283 Eh
Zero-point correction 0.302513 Eh
Thermal correction to Energy 0.322963 Eh
Thermal correction to Enthalpy 0.323908 Eh
Thermal correction to Gibbs Free Energy 0.253060 Eh
Sum of electronic and zero-point Energies -919.852168 Eh
Sum of electronic and thermal Energies -919.831717 Eh
Sum of electronic and thermal Enthalpies -919.830773 Eh
Sum of electronic and thermal Free Energies -919.901620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -4.0826 -0.0060 4.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1932 -111.7350 -113.7818 -0.0074 12.5536 -0.0103

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