GENERAL INFO

Title: 000299000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188418
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: -765.383976232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5884 -0.3197 -0.5422 3.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3170 -93.3425 -97.8334 2.5628 3.3450 -5.0364

JOB |

Energies

Energy Value Units
SCF Done: -765.384016081 Eh
Zero-point correction 0.222835 Eh
Thermal correction to Energy 0.237697 Eh
Thermal correction to Enthalpy 0.238641 Eh
Thermal correction to Gibbs Free Energy 0.179968 Eh
Sum of electronic and zero-point Energies -765.161181 Eh
Sum of electronic and thermal Energies -765.146319 Eh
Sum of electronic and thermal Enthalpies -765.145375 Eh
Sum of electronic and thermal Free Energies -765.204048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5787 -0.1674 0.6610 3.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8349 -91.5883 -99.6107 -1.8202 3.2848 3.8167

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