GENERAL INFO

Title: 000256751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O2
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: -1146.88794033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2317 -0.8134 -0.0528 4.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6511 -148.0761 -141.7591 -1.5017 -6.2809 -11.9775

JOB |

Energies

Energy Value Units
SCF Done: -1146.88795648 Eh
Zero-point correction 0.371798 Eh
Thermal correction to Energy 0.394474 Eh
Thermal correction to Enthalpy 0.395418 Eh
Thermal correction to Gibbs Free Energy 0.317553 Eh
Sum of electronic and zero-point Energies -1146.516159 Eh
Sum of electronic and thermal Energies -1146.493483 Eh
Sum of electronic and thermal Enthalpies -1146.492539 Eh
Sum of electronic and thermal Free Energies -1146.570403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2250 -0.8182 -0.2091 4.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1119 -141.0102 -149.0553 0.5315 -6.6715 -11.5986

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