GENERAL INFO

Title: 000257320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161948
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: -1088.01628630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8309 1.1735 1.5576 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3193 -147.6223 -139.0735 0.3984 -0.5591 -9.2188

JOB |

Energies

Energy Value Units
SCF Done: -1088.01622700 Eh
Zero-point correction 0.368236 Eh
Thermal correction to Energy 0.391311 Eh
Thermal correction to Enthalpy 0.392255 Eh
Thermal correction to Gibbs Free Energy 0.311877 Eh
Sum of electronic and zero-point Energies -1087.647991 Eh
Sum of electronic and thermal Energies -1087.624916 Eh
Sum of electronic and thermal Enthalpies -1087.623972 Eh
Sum of electronic and thermal Free Energies -1087.704350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1373 0.4898 1.3170 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6199 -146.9973 -138.7559 3.4231 1.7550 -8.6954

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