GENERAL INFO

Title: 000252604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
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: -1030.37869031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -7.3780 0.0133 7.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5733 -132.6826 -144.3737 0.0097 3.4818 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -1030.37868570 Eh
Zero-point correction 0.310859 Eh
Thermal correction to Energy 0.330763 Eh
Thermal correction to Enthalpy 0.331707 Eh
Thermal correction to Gibbs Free Energy 0.259123 Eh
Sum of electronic and zero-point Energies -1030.067827 Eh
Sum of electronic and thermal Energies -1030.047923 Eh
Sum of electronic and thermal Enthalpies -1030.046979 Eh
Sum of electronic and thermal Free Energies -1030.119563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -7.3780 -0.0003 7.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5081 -132.5921 -144.4392 -0.0024 3.2597 -0.0005

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