GENERAL INFO

Title: 000187093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.959379671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7463 -3.3333 -1.0649 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7700 -134.5197 -114.3091 -2.7064 -1.7220 3.7439

JOB |

Energies

Energy Value Units
SCF Done: -992.959326314 Eh
Zero-point correction 0.264048 Eh
Thermal correction to Energy 0.282842 Eh
Thermal correction to Enthalpy 0.283786 Eh
Thermal correction to Gibbs Free Energy 0.215111 Eh
Sum of electronic and zero-point Energies -992.695278 Eh
Sum of electronic and thermal Energies -992.676484 Eh
Sum of electronic and thermal Enthalpies -992.675540 Eh
Sum of electronic and thermal Free Energies -992.744215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6790 -3.5291 -0.1405 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6827 -130.2365 -118.8454 4.0484 -0.0755 -9.2348

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