GENERAL INFO

Title: 000276147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.647718173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4358 4.7309 0.5054 8.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8014 -108.6282 -120.3201 -3.9172 -0.2784 0.8307

JOB |

Energies

Energy Value Units
SCF Done: -916.647700994 Eh
Zero-point correction 0.239065 Eh
Thermal correction to Energy 0.255252 Eh
Thermal correction to Enthalpy 0.256196 Eh
Thermal correction to Gibbs Free Energy 0.194420 Eh
Sum of electronic and zero-point Energies -916.408636 Eh
Sum of electronic and thermal Energies -916.392449 Eh
Sum of electronic and thermal Enthalpies -916.391505 Eh
Sum of electronic and thermal Free Energies -916.453281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5579 4.5879 0.0136 8.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7762 -108.3377 -120.3735 4.2172 -0.2164 0.1495

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