GENERAL INFO

Title: 000273901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.851976840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 -0.6190 2.3056 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0567 -110.5452 -115.3698 1.4299 -3.0431 7.6306

JOB |

Energies

Energy Value Units
SCF Done: -917.852006601 Eh
Zero-point correction 0.261003 Eh
Thermal correction to Energy 0.278811 Eh
Thermal correction to Enthalpy 0.279756 Eh
Thermal correction to Gibbs Free Energy 0.212631 Eh
Sum of electronic and zero-point Energies -917.591004 Eh
Sum of electronic and thermal Energies -917.573195 Eh
Sum of electronic and thermal Enthalpies -917.572251 Eh
Sum of electronic and thermal Free Energies -917.639376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0179 -0.4917 -2.3365 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8851 -109.7261 -116.3434 -0.8049 -2.6599 -7.2709

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