GENERAL INFO

Title: 000135676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 1
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: -1012.87904198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3662 4.5142 0.4991 6.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1396 -136.8556 -145.1131 -15.8936 -2.8235 -8.3025

JOB |

Energies

Energy Value Units
SCF Done: -1012.87901520 Eh
Zero-point correction 0.365901 Eh
Thermal correction to Energy 0.386622 Eh
Thermal correction to Enthalpy 0.387567 Eh
Thermal correction to Gibbs Free Energy 0.315142 Eh
Sum of electronic and zero-point Energies -1012.513114 Eh
Sum of electronic and thermal Energies -1012.492393 Eh
Sum of electronic and thermal Enthalpies -1012.491449 Eh
Sum of electronic and thermal Free Energies -1012.563873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3423 4.3158 1.4854 6.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0163 -133.5932 -147.6287 -13.8118 -3.7084 -5.6589

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