GENERAL INFO

Title: 000188424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117829
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: -992.957418619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6615 -0.1737 3.5886 3.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7531 -131.3150 -114.7110 12.4138 6.4159 8.5746

JOB |

Energies

Energy Value Units
SCF Done: -992.957431711 Eh
Zero-point correction 0.264126 Eh
Thermal correction to Energy 0.282746 Eh
Thermal correction to Enthalpy 0.283690 Eh
Thermal correction to Gibbs Free Energy 0.216381 Eh
Sum of electronic and zero-point Energies -992.693306 Eh
Sum of electronic and thermal Energies -992.674686 Eh
Sum of electronic and thermal Enthalpies -992.673742 Eh
Sum of electronic and thermal Free Energies -992.741051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7264 -0.4602 3.5501 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4543 -127.8562 -118.5904 13.5484 -4.0361 -10.6535

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