GENERAL INFO

Title: 000190567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 N 1 O 4
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: -1395.35743260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7497 0.1794 -2.7191 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2035 -192.7257 -179.6075 3.3420 3.5363 13.1850

JOB |

Energies

Energy Value Units
SCF Done: -1395.35745847 Eh
Zero-point correction 0.410596 Eh
Thermal correction to Energy 0.436607 Eh
Thermal correction to Enthalpy 0.437551 Eh
Thermal correction to Gibbs Free Energy 0.350194 Eh
Sum of electronic and zero-point Energies -1394.946862 Eh
Sum of electronic and thermal Energies -1394.920851 Eh
Sum of electronic and thermal Enthalpies -1394.919907 Eh
Sum of electronic and thermal Free Energies -1395.007265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8314 0.0365 2.7009 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1355 -190.9464 -179.8870 9.6502 -7.7308 11.7894

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