GENERAL INFO

Title: 000257328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O2
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: -1088.01733896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0085 -2.1417 -1.3400 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9931 -146.8620 -134.5850 -4.4989 -3.4609 -8.7113

JOB |

Energies

Energy Value Units
SCF Done: -1088.01729797 Eh
Zero-point correction 0.367783 Eh
Thermal correction to Energy 0.390090 Eh
Thermal correction to Enthalpy 0.391034 Eh
Thermal correction to Gibbs Free Energy 0.314998 Eh
Sum of electronic and zero-point Energies -1087.649515 Eh
Sum of electronic and thermal Energies -1087.627208 Eh
Sum of electronic and thermal Enthalpies -1087.626264 Eh
Sum of electronic and thermal Free Energies -1087.702300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0282 -2.2140 -1.1847 3.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0006 -147.3037 -134.0532 -4.6117 -3.2341 -8.1932

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