GENERAL INFO

Title: 000278269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.484289864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7898 1.8398 -0.2178 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4859 -106.0480 -110.9388 8.3846 0.4001 -1.6649

JOB |

Energies

Energy Value Units
SCF Done: -841.484274402 Eh
Zero-point correction 0.236811 Eh
Thermal correction to Energy 0.250880 Eh
Thermal correction to Enthalpy 0.251825 Eh
Thermal correction to Gibbs Free Energy 0.196089 Eh
Sum of electronic and zero-point Energies -841.247464 Eh
Sum of electronic and thermal Energies -841.233394 Eh
Sum of electronic and thermal Enthalpies -841.232450 Eh
Sum of electronic and thermal Free Energies -841.288185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5132 -1.9379 0.1925 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2505 -107.8431 -110.9778 -6.7194 -0.6058 -1.5554

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