GENERAL INFO

Title: 000269739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O
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: -1017.65765801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -5.0087 -0.3467 5.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1442 -138.2102 -149.3651 -5.0870 -0.7369 -4.4367

JOB |

Energies

Energy Value Units
SCF Done: -1017.65764346 Eh
Zero-point correction 0.457012 Eh
Thermal correction to Energy 0.481141 Eh
Thermal correction to Enthalpy 0.482085 Eh
Thermal correction to Gibbs Free Energy 0.399837 Eh
Sum of electronic and zero-point Energies -1017.200632 Eh
Sum of electronic and thermal Energies -1017.176503 Eh
Sum of electronic and thermal Enthalpies -1017.175559 Eh
Sum of electronic and thermal Free Energies -1017.257807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 4.9719 0.6986 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1566 -137.8481 -149.9025 3.7687 1.1652 -3.5432

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