GENERAL INFO

Title: 000273900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.722502560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7652 4.7052 1.5427 5.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4781 -111.6726 -114.8753 -0.1327 5.5168 -3.5690

JOB |

Energies

Energy Value Units
SCF Done: -842.722509866 Eh
Zero-point correction 0.258029 Eh
Thermal correction to Energy 0.274277 Eh
Thermal correction to Enthalpy 0.275221 Eh
Thermal correction to Gibbs Free Energy 0.212724 Eh
Sum of electronic and zero-point Energies -842.464481 Eh
Sum of electronic and thermal Energies -842.448233 Eh
Sum of electronic and thermal Enthalpies -842.447289 Eh
Sum of electronic and thermal Free Energies -842.509786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9259 -4.6804 -1.4214 5.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3780 -110.9707 -114.7406 1.7399 -4.9783 -3.7148

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