GENERAL INFO

Title: 000202743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.21177118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4407 -1.5227 0.4236 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8547 -146.1957 -137.3919 7.1417 9.3974 -5.1151

JOB |

Energies

Energy Value Units
SCF Done: -1094.21175317 Eh
Zero-point correction 0.413336 Eh
Thermal correction to Energy 0.437513 Eh
Thermal correction to Enthalpy 0.438458 Eh
Thermal correction to Gibbs Free Energy 0.355087 Eh
Sum of electronic and zero-point Energies -1093.798417 Eh
Sum of electronic and thermal Energies -1093.774240 Eh
Sum of electronic and thermal Enthalpies -1093.773296 Eh
Sum of electronic and thermal Free Energies -1093.856666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5466 1.5461 -0.0390 1.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2156 -142.4525 -143.3616 3.3986 -11.1215 6.2541

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