GENERAL INFO

Title: 000273531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N3O2
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: -1200.95517797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6886 -3.9016 0.2408 4.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5130 -176.9410 -166.0996 1.5456 -3.9968 4.3171

JOB |

Energies

Energy Value Units
SCF Done: -1200.95528908 Eh
Zero-point correction 0.366115 Eh
Thermal correction to Energy 0.388734 Eh
Thermal correction to Enthalpy 0.389678 Eh
Thermal correction to Gibbs Free Energy 0.311474 Eh
Sum of electronic and zero-point Energies -1200.589174 Eh
Sum of electronic and thermal Energies -1200.566555 Eh
Sum of electronic and thermal Enthalpies -1200.565611 Eh
Sum of electronic and thermal Free Energies -1200.643815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6684 -3.8071 0.9448 4.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4971 -175.0818 -168.2369 0.8534 -3.8593 6.0517

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