GENERAL INFO

Title: 000031964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 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: -909.214225247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3769 0.0072 0.0082 1.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7330 -135.7499 -129.8160 -2.4201 2.0477 2.0240

JOB |

Energies

Energy Value Units
SCF Done: -909.214232279 Eh
Zero-point correction 0.452692 Eh
Thermal correction to Energy 0.474280 Eh
Thermal correction to Enthalpy 0.475225 Eh
Thermal correction to Gibbs Free Energy 0.400832 Eh
Sum of electronic and zero-point Energies -908.761540 Eh
Sum of electronic and thermal Energies -908.739952 Eh
Sum of electronic and thermal Enthalpies -908.739008 Eh
Sum of electronic and thermal Free Energies -908.813400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3697 -0.1369 -0.0465 1.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9072 -136.2679 -129.7145 -2.8903 1.4942 2.1665

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