GENERAL INFO

Title: 000071458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1053.31245160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0242 -1.6430 0.7306 2.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3033 -139.8206 -143.2888 1.9578 1.6108 -3.0112

JOB |

Energies

Energy Value Units
SCF Done: -1053.31220625 Eh
Zero-point correction 0.417555 Eh
Thermal correction to Energy 0.438604 Eh
Thermal correction to Enthalpy 0.439548 Eh
Thermal correction to Gibbs Free Energy 0.364650 Eh
Sum of electronic and zero-point Energies -1052.894652 Eh
Sum of electronic and thermal Energies -1052.873602 Eh
Sum of electronic and thermal Enthalpies -1052.872658 Eh
Sum of electronic and thermal Free Energies -1052.947556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0091 1.4674 1.0536 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5656 -141.0527 -142.0469 1.9968 -1.3129 3.4938

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