GENERAL INFO

Title: 000032375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 2
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: -1088.00623368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5973 1.1602 -3.9414 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3404 -127.6798 -148.5338 -34.0682 0.0443 2.3824

JOB |

Energies

Energy Value Units
SCF Done: -1088.00622188 Eh
Zero-point correction 0.368624 Eh
Thermal correction to Energy 0.392278 Eh
Thermal correction to Enthalpy 0.393223 Eh
Thermal correction to Gibbs Free Energy 0.313054 Eh
Sum of electronic and zero-point Energies -1087.637598 Eh
Sum of electronic and thermal Energies -1087.613943 Eh
Sum of electronic and thermal Enthalpies -1087.612999 Eh
Sum of electronic and thermal Free Energies -1087.693168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6246 -1.0808 -3.9600 4.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4295 -131.3792 -149.4801 -31.9135 -2.0458 -1.0519

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