GENERAL INFO

Title: 000231141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140325
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: -916.618050655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7645 0.4755 -0.0648 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3814 -120.7855 -115.5614 5.5074 -7.4178 2.2468

JOB |

Energies

Energy Value Units
SCF Done: -916.618061614 Eh
Zero-point correction 0.238535 Eh
Thermal correction to Energy 0.255235 Eh
Thermal correction to Enthalpy 0.256179 Eh
Thermal correction to Gibbs Free Energy 0.192743 Eh
Sum of electronic and zero-point Energies -916.379527 Eh
Sum of electronic and thermal Energies -916.362827 Eh
Sum of electronic and thermal Enthalpies -916.361882 Eh
Sum of electronic and thermal Free Energies -916.425318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7648 -0.4430 0.1773 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2927 -121.6860 -114.9160 7.6070 3.2350 0.1893

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