GENERAL INFO

Title: 000238773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3
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: -879.511249595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 1.5000 2.3168 2.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5469 -131.6370 -102.3897 -0.0554 -0.0056 -12.9398

JOB |

Energies

Energy Value Units
SCF Done: -879.511186776 Eh
Zero-point correction 0.238245 Eh
Thermal correction to Energy 0.254927 Eh
Thermal correction to Enthalpy 0.255872 Eh
Thermal correction to Gibbs Free Energy 0.187366 Eh
Sum of electronic and zero-point Energies -879.272942 Eh
Sum of electronic and thermal Energies -879.256259 Eh
Sum of electronic and thermal Enthalpies -879.255315 Eh
Sum of electronic and thermal Free Energies -879.323821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.1430 -1.7391 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5494 -136.5455 -97.2374 0.0181 -0.0131 -1.6832

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