GENERAL INFO

Title: 000049605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1129.40310750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0238 -2.1261 1.2460 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3046 -147.6825 -158.3249 -5.9513 -3.1312 -10.0022

JOB |

Energies

Energy Value Units
SCF Done: -1129.40307322 Eh
Zero-point correction 0.425630 Eh
Thermal correction to Energy 0.450521 Eh
Thermal correction to Enthalpy 0.451465 Eh
Thermal correction to Gibbs Free Energy 0.366920 Eh
Sum of electronic and zero-point Energies -1128.977443 Eh
Sum of electronic and thermal Energies -1128.952552 Eh
Sum of electronic and thermal Enthalpies -1128.951608 Eh
Sum of electronic and thermal Free Energies -1129.036153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8638 -2.1349 1.4618 3.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3358 -149.1625 -155.8917 -6.9257 -3.4813 -10.5006

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