GENERAL INFO

Title: 000272281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
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: -955.169923367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0927 2.4193 -0.1353 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4085 -116.2429 -140.0765 -8.5023 -0.1820 -0.7724

JOB |

Energies

Energy Value Units
SCF Done: -955.169921872 Eh
Zero-point correction 0.307961 Eh
Thermal correction to Energy 0.325223 Eh
Thermal correction to Enthalpy 0.326167 Eh
Thermal correction to Gibbs Free Energy 0.262367 Eh
Sum of electronic and zero-point Energies -954.861961 Eh
Sum of electronic and thermal Energies -954.844699 Eh
Sum of electronic and thermal Enthalpies -954.843755 Eh
Sum of electronic and thermal Free Energies -954.907555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 -2.4203 -0.1067 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4704 -116.3234 -140.0975 -8.3795 0.3278 0.3706

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