GENERAL INFO

Title: 000051659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32220
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: -1129.38933346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1748 2.6006 -2.5455 3.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8029 -171.6092 -144.0693 -4.4513 0.0537 8.9334

JOB |

Energies

Energy Value Units
SCF Done: -1129.38921538 Eh
Zero-point correction 0.426980 Eh
Thermal correction to Energy 0.452608 Eh
Thermal correction to Enthalpy 0.453552 Eh
Thermal correction to Gibbs Free Energy 0.369578 Eh
Sum of electronic and zero-point Energies -1128.962235 Eh
Sum of electronic and thermal Energies -1128.936607 Eh
Sum of electronic and thermal Enthalpies -1128.935663 Eh
Sum of electronic and thermal Free Energies -1129.019638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2292 -2.7134 2.4196 3.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7959 -173.4290 -143.2503 2.6413 1.1053 6.9239

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