GENERAL INFO

Title: 000003335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.712576675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5527 -1.1841 1.3805 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5744 -117.3023 -108.7100 -3.3765 5.7358 -5.3240

JOB |

Energies

Energy Value Units
SCF Done: -842.712543140 Eh
Zero-point correction 0.256578 Eh
Thermal correction to Energy 0.273496 Eh
Thermal correction to Enthalpy 0.274440 Eh
Thermal correction to Gibbs Free Energy 0.208336 Eh
Sum of electronic and zero-point Energies -842.455965 Eh
Sum of electronic and thermal Energies -842.439047 Eh
Sum of electronic and thermal Enthalpies -842.438103 Eh
Sum of electronic and thermal Free Energies -842.504207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5398 -1.7019 -0.6918 3.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4341 -111.2741 -114.7696 5.1606 3.2816 6.6464

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