GENERAL INFO

Title: 000044639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1074.69571476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7402 5.9187 1.2005 8.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9020 -123.0451 -134.6104 7.9292 -5.8756 -4.7432

JOB |

Energies

Energy Value Units
SCF Done: -1074.69559416 Eh
Zero-point correction 0.442308 Eh
Thermal correction to Energy 0.465057 Eh
Thermal correction to Enthalpy 0.466001 Eh
Thermal correction to Gibbs Free Energy 0.390441 Eh
Sum of electronic and zero-point Energies -1074.253286 Eh
Sum of electronic and thermal Energies -1074.230537 Eh
Sum of electronic and thermal Enthalpies -1074.229593 Eh
Sum of electronic and thermal Free Energies -1074.305153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4464 -5.3304 1.6569 7.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6521 -122.7960 -135.9034 9.7433 3.1347 3.2166

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