GENERAL INFO

Title: 000047693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1054.48530553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 -1.4194 4.0719 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2402 -142.6136 -149.0327 4.2960 -5.9405 -1.1047

JOB |

Energies

Energy Value Units
SCF Done: -1054.48519689 Eh
Zero-point correction 0.439329 Eh
Thermal correction to Energy 0.463287 Eh
Thermal correction to Enthalpy 0.464232 Eh
Thermal correction to Gibbs Free Energy 0.383415 Eh
Sum of electronic and zero-point Energies -1054.045868 Eh
Sum of electronic and thermal Energies -1054.021909 Eh
Sum of electronic and thermal Enthalpies -1054.020965 Eh
Sum of electronic and thermal Free Energies -1054.101782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 -0.9890 -4.2073 4.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2972 -143.2731 -149.8951 -3.3479 -4.8966 1.1743

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