GENERAL INFO

Title: 000244300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O2
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: -1140.96428214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0005 2.8956 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3398 -145.0523 -160.9741 23.2688 0.0065 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -1140.96428127 Eh
Zero-point correction 0.342856 Eh
Thermal correction to Energy 0.366121 Eh
Thermal correction to Enthalpy 0.367065 Eh
Thermal correction to Gibbs Free Energy 0.287699 Eh
Sum of electronic and zero-point Energies -1140.621425 Eh
Sum of electronic and thermal Energies -1140.598161 Eh
Sum of electronic and thermal Enthalpies -1140.597217 Eh
Sum of electronic and thermal Free Energies -1140.676582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.0024 2.8956 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4102 -144.9819 -161.1670 23.4161 0.0318 -0.0020

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