GENERAL INFO

Title: 000241727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.13082089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3583 -1.6010 -0.4181 3.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2868 -128.6230 -144.4337 7.1500 -2.3613 0.0931

JOB |

Energies

Energy Value Units
SCF Done: -1029.13077692 Eh
Zero-point correction 0.286818 Eh
Thermal correction to Energy 0.304920 Eh
Thermal correction to Enthalpy 0.305864 Eh
Thermal correction to Gibbs Free Energy 0.239008 Eh
Sum of electronic and zero-point Energies -1028.843959 Eh
Sum of electronic and thermal Energies -1028.825857 Eh
Sum of electronic and thermal Enthalpies -1028.824913 Eh
Sum of electronic and thermal Free Energies -1028.891769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3658 -1.6366 0.0822 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0624 -128.7075 -144.5901 -6.9346 0.1424 0.2797

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