GENERAL INFO

Title: 000282288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.594644145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7226 -2.9641 -3.4760 8.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9791 -103.8508 -107.2210 -14.7065 -16.8515 -0.8436

JOB |

Energies

Energy Value Units
SCF Done: -804.594655156 Eh
Zero-point correction 0.249026 Eh
Thermal correction to Energy 0.265901 Eh
Thermal correction to Enthalpy 0.266846 Eh
Thermal correction to Gibbs Free Energy 0.202761 Eh
Sum of electronic and zero-point Energies -804.345629 Eh
Sum of electronic and thermal Energies -804.328754 Eh
Sum of electronic and thermal Enthalpies -804.327810 Eh
Sum of electronic and thermal Free Energies -804.391894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1319 5.4447 0.0195 8.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1031 -111.6544 -104.5186 22.3015 -1.7994 0.4849

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