GENERAL INFO

Title: 000263055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O5
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: -991.794226447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5925 2.0967 -4.3781 5.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1266 -124.8733 -129.1099 8.1365 2.7016 17.1191

JOB |

Energies

Energy Value Units
SCF Done: -991.794252790 Eh
Zero-point correction 0.243258 Eh
Thermal correction to Energy 0.259434 Eh
Thermal correction to Enthalpy 0.260378 Eh
Thermal correction to Gibbs Free Energy 0.199735 Eh
Sum of electronic and zero-point Energies -991.550995 Eh
Sum of electronic and thermal Energies -991.534819 Eh
Sum of electronic and thermal Enthalpies -991.533874 Eh
Sum of electronic and thermal Free Energies -991.594518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6707 -1.9344 4.4234 5.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4923 -123.3098 -129.1755 -9.7359 -1.7924 17.3515

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