GENERAL INFO

Title: 000295264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O2
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: -1086.83640114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8680 -5.5528 0.3655 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4214 -126.7982 -154.0244 -11.2329 6.3552 2.9695

JOB |

Energies

Energy Value Units
SCF Done: -1086.83639126 Eh
Zero-point correction 0.348749 Eh
Thermal correction to Energy 0.370945 Eh
Thermal correction to Enthalpy 0.371889 Eh
Thermal correction to Gibbs Free Energy 0.294366 Eh
Sum of electronic and zero-point Energies -1086.487643 Eh
Sum of electronic and thermal Energies -1086.465446 Eh
Sum of electronic and thermal Enthalpies -1086.464502 Eh
Sum of electronic and thermal Free Energies -1086.542025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9664 -5.4864 0.5405 6.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5130 -127.4626 -153.8004 -10.4211 7.6156 1.9372

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