GENERAL INFO

Title: 000299505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188005
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: -916.656300020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 -2.7190 5.6851 6.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4486 -108.2273 -114.1780 -0.3576 3.0694 8.8178

JOB |

Energies

Energy Value Units
SCF Done: -916.656304586 Eh
Zero-point correction 0.237315 Eh
Thermal correction to Energy 0.254377 Eh
Thermal correction to Enthalpy 0.255321 Eh
Thermal correction to Gibbs Free Energy 0.191073 Eh
Sum of electronic and zero-point Energies -916.418989 Eh
Sum of electronic and thermal Energies -916.401927 Eh
Sum of electronic and thermal Enthalpies -916.400983 Eh
Sum of electronic and thermal Free Energies -916.465232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8146 -2.7197 -5.6836 6.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3062 -107.8136 -114.3830 0.4859 3.4327 -8.3887

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