GENERAL INFO

Title: 000274931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O3
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: -1142.35570316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8319 -1.7610 -1.0498 5.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1152 -132.8404 -150.8104 -7.5555 -4.1453 6.8208

JOB |

Energies

Energy Value Units
SCF Done: -1142.35570688 Eh
Zero-point correction 0.298227 Eh
Thermal correction to Energy 0.317400 Eh
Thermal correction to Enthalpy 0.318344 Eh
Thermal correction to Gibbs Free Energy 0.248850 Eh
Sum of electronic and zero-point Energies -1142.057480 Eh
Sum of electronic and thermal Energies -1142.038307 Eh
Sum of electronic and thermal Enthalpies -1142.037363 Eh
Sum of electronic and thermal Free Energies -1142.106857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8439 1.9779 0.4146 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0357 -130.2963 -153.1052 8.3206 1.3272 -0.6307

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