GENERAL INFO

Title: 000275361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O
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: -1071.75617451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9019 2.4426 1.4841 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6535 -133.8949 -155.5572 -1.6983 -1.0434 -3.3328

JOB |

Energies

Energy Value Units
SCF Done: -1071.75615060 Eh
Zero-point correction 0.367322 Eh
Thermal correction to Energy 0.388378 Eh
Thermal correction to Enthalpy 0.389322 Eh
Thermal correction to Gibbs Free Energy 0.315749 Eh
Sum of electronic and zero-point Energies -1071.388828 Eh
Sum of electronic and thermal Energies -1071.367772 Eh
Sum of electronic and thermal Enthalpies -1071.366828 Eh
Sum of electronic and thermal Free Energies -1071.440402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8554 2.0542 2.0321 3.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7888 -134.1260 -156.0688 -1.0858 -1.1949 1.8137

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