GENERAL INFO

Title: 000198799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1128.68514172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5990 -0.5433 -0.9146 1.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3014 -142.3256 -149.3167 3.4748 10.9808 0.1308

JOB |

Energies

Energy Value Units
SCF Done: -1128.68511938 Eh
Zero-point correction 0.437151 Eh
Thermal correction to Energy 0.461667 Eh
Thermal correction to Enthalpy 0.462611 Eh
Thermal correction to Gibbs Free Energy 0.378991 Eh
Sum of electronic and zero-point Energies -1128.247969 Eh
Sum of electronic and thermal Energies -1128.223453 Eh
Sum of electronic and thermal Enthalpies -1128.222509 Eh
Sum of electronic and thermal Free Energies -1128.306128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6135 0.4329 0.9479 1.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7817 -142.0376 -149.6424 -1.5116 -11.1860 0.8686

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