GENERAL INFO

Title: 000090752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 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: -861.544448142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5419 0.1413 2.1871 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3624 -124.4009 -111.9678 0.1371 1.2691 -1.8449

JOB |

Energies

Energy Value Units
SCF Done: -861.544405324 Eh
Zero-point correction 0.349589 Eh
Thermal correction to Energy 0.368869 Eh
Thermal correction to Enthalpy 0.369813 Eh
Thermal correction to Gibbs Free Energy 0.298026 Eh
Sum of electronic and zero-point Energies -861.194816 Eh
Sum of electronic and thermal Energies -861.175537 Eh
Sum of electronic and thermal Enthalpies -861.174593 Eh
Sum of electronic and thermal Free Energies -861.246379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4305 -0.2941 -2.2950 3.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2711 -124.4917 -111.4318 1.1185 -0.9766 0.8687

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