GENERAL INFO

Title: 000258487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158375
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: -841.478435483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4207 1.1567 0.1649 1.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8626 -95.9549 -114.2653 0.8565 -2.1678 1.0895

JOB |

Energies

Energy Value Units
SCF Done: -841.478445078 Eh
Zero-point correction 0.236614 Eh
Thermal correction to Energy 0.250669 Eh
Thermal correction to Enthalpy 0.251613 Eh
Thermal correction to Gibbs Free Energy 0.195934 Eh
Sum of electronic and zero-point Energies -841.241831 Eh
Sum of electronic and thermal Energies -841.227776 Eh
Sum of electronic and thermal Enthalpies -841.226832 Eh
Sum of electronic and thermal Free Energies -841.282511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3705 -1.2267 0.0040 1.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6226 -95.8559 -114.4996 -0.2137 -0.0001 -0.0078

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