GENERAL INFO

Title: 000294238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190171
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: -1030.37303165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1085 -2.9957 1.1064 3.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4516 -124.0849 -144.3243 -10.4005 -3.4437 -5.1158

JOB |

Energies

Energy Value Units
SCF Done: -1030.37302243 Eh
Zero-point correction 0.312501 Eh
Thermal correction to Energy 0.330814 Eh
Thermal correction to Enthalpy 0.331758 Eh
Thermal correction to Gibbs Free Energy 0.266250 Eh
Sum of electronic and zero-point Energies -1030.060521 Eh
Sum of electronic and thermal Energies -1030.042208 Eh
Sum of electronic and thermal Enthalpies -1030.041264 Eh
Sum of electronic and thermal Free Energies -1030.106772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1471 3.0044 -1.0035 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4749 -124.5897 -144.5344 10.0250 4.0039 -4.3479

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