GENERAL INFO

Title: 000261071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O2
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: -1067.26141634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7554 -1.3711 0.0065 5.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0377 -136.1552 -147.2835 -16.5428 -2.3411 -4.0967

JOB |

Energies

Energy Value Units
SCF Done: -1067.26139151 Eh
Zero-point correction 0.294481 Eh
Thermal correction to Energy 0.312955 Eh
Thermal correction to Enthalpy 0.313899 Eh
Thermal correction to Gibbs Free Energy 0.247529 Eh
Sum of electronic and zero-point Energies -1066.966910 Eh
Sum of electronic and thermal Energies -1066.948437 Eh
Sum of electronic and thermal Enthalpies -1066.947493 Eh
Sum of electronic and thermal Free Energies -1067.013862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7847 1.2417 0.0047 5.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4412 -136.8160 -147.3651 -15.8830 2.3114 4.0833

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