GENERAL INFO

Title: 000299023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O3
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: -956.866715271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6697 3.0549 3.4428 5.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4739 -117.7920 -126.5648 -20.7168 -5.0864 -11.2018

JOB |

Energies

Energy Value Units
SCF Done: -956.866734433 Eh
Zero-point correction 0.276112 Eh
Thermal correction to Energy 0.293509 Eh
Thermal correction to Enthalpy 0.294453 Eh
Thermal correction to Gibbs Free Energy 0.230272 Eh
Sum of electronic and zero-point Energies -956.590623 Eh
Sum of electronic and thermal Energies -956.573225 Eh
Sum of electronic and thermal Enthalpies -956.572281 Eh
Sum of electronic and thermal Free Energies -956.636463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7229 2.7952 3.6173 5.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8212 -117.2225 -128.9288 -20.8138 -7.5987 -9.8738

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