GENERAL INFO

Title: 000291928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
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: -1069.59676884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3599 5.7002 0.3067 6.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8283 -142.1165 -152.1372 8.4153 1.7310 0.2142

JOB |

Energies

Energy Value Units
SCF Done: -1069.59677516 Eh
Zero-point correction 0.337623 Eh
Thermal correction to Energy 0.358023 Eh
Thermal correction to Enthalpy 0.358967 Eh
Thermal correction to Gibbs Free Energy 0.285931 Eh
Sum of electronic and zero-point Energies -1069.259152 Eh
Sum of electronic and thermal Energies -1069.238753 Eh
Sum of electronic and thermal Enthalpies -1069.237808 Eh
Sum of electronic and thermal Free Energies -1069.310844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3339 -5.7186 -0.0788 6.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1499 -142.0076 -152.1375 8.8244 -0.6808 0.4236

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