GENERAL INFO

Title: 000213101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -919.012264035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9017 2.4122 3.7717 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6019 -110.1290 -114.2513 -16.3818 -11.9392 8.6131

JOB |

Energies

Energy Value Units
SCF Done: -919.012214484 Eh
Zero-point correction 0.282476 Eh
Thermal correction to Energy 0.300293 Eh
Thermal correction to Enthalpy 0.301237 Eh
Thermal correction to Gibbs Free Energy 0.234457 Eh
Sum of electronic and zero-point Energies -918.729739 Eh
Sum of electronic and thermal Energies -918.711921 Eh
Sum of electronic and thermal Enthalpies -918.710977 Eh
Sum of electronic and thermal Free Energies -918.777757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0232 -4.3983 0.4691 4.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1773 -107.5438 -120.9085 -18.5657 0.8510 -0.6935

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