GENERAL INFO

Title: 000186532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 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: -1047.78261588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7639 -3.6158 -0.0003 8.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1377 -119.4100 -142.6359 -28.0655 0.0022 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1047.78261448 Eh
Zero-point correction 0.255026 Eh
Thermal correction to Energy 0.272031 Eh
Thermal correction to Enthalpy 0.272975 Eh
Thermal correction to Gibbs Free Energy 0.209291 Eh
Sum of electronic and zero-point Energies -1047.527589 Eh
Sum of electronic and thermal Energies -1047.510584 Eh
Sum of electronic and thermal Enthalpies -1047.509639 Eh
Sum of electronic and thermal Free Energies -1047.573324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7948 3.5486 0.0003 8.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0220 -118.4100 -142.6358 27.2221 -0.0030 -0.0034

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