GENERAL INFO

Title: 000080827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 4
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: -916.612012069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0156 1.0029 0.0206 1.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6924 -121.9499 -111.2262 0.0624 -2.4741 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -916.612009279 Eh
Zero-point correction 0.238074 Eh
Thermal correction to Energy 0.255239 Eh
Thermal correction to Enthalpy 0.256183 Eh
Thermal correction to Gibbs Free Energy 0.191921 Eh
Sum of electronic and zero-point Energies -916.373935 Eh
Sum of electronic and thermal Energies -916.356771 Eh
Sum of electronic and thermal Enthalpies -916.355826 Eh
Sum of electronic and thermal Free Energies -916.420088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 -1.0030 0.0199 1.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8254 -122.1924 -111.0932 -0.0176 2.8586 0.0029

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