GENERAL INFO

Title: 000197685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 4
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: -919.013150249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 1.4658 0.2706 2.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1624 -127.1650 -119.3489 23.9519 2.3998 -0.2139

JOB |

Energies

Energy Value Units
SCF Done: -919.013129023 Eh
Zero-point correction 0.282030 Eh
Thermal correction to Energy 0.300410 Eh
Thermal correction to Enthalpy 0.301354 Eh
Thermal correction to Gibbs Free Energy 0.235433 Eh
Sum of electronic and zero-point Energies -918.731099 Eh
Sum of electronic and thermal Energies -918.712719 Eh
Sum of electronic and thermal Enthalpies -918.711775 Eh
Sum of electronic and thermal Free Energies -918.777696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3769 -1.4637 -0.2412 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1009 -126.8503 -119.3597 -24.0921 -1.3882 -0.1565

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