GENERAL INFO

Title: 000266830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.382078235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 0.4372 1.7918 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4172 -91.5214 -96.9325 -3.8995 8.5410 -7.8148

JOB |

Energies

Energy Value Units
SCF Done: -765.382101731 Eh
Zero-point correction 0.222802 Eh
Thermal correction to Energy 0.237622 Eh
Thermal correction to Enthalpy 0.238567 Eh
Thermal correction to Gibbs Free Energy 0.179897 Eh
Sum of electronic and zero-point Energies -765.159299 Eh
Sum of electronic and thermal Energies -765.144479 Eh
Sum of electronic and thermal Enthalpies -765.143535 Eh
Sum of electronic and thermal Free Energies -765.202205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 0.1816 -1.8384 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8117 -86.5435 -101.5600 6.9197 -6.0549 -4.4278

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