GENERAL INFO

Title: 000060181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -868.778950189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4432 -0.8549 0.7691 1.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6603 -128.0349 -126.7149 0.8941 0.2146 -1.6813

JOB |

Energies

Energy Value Units
SCF Done: -868.778912623 Eh
Zero-point correction 0.404235 Eh
Thermal correction to Energy 0.423724 Eh
Thermal correction to Enthalpy 0.424668 Eh
Thermal correction to Gibbs Free Energy 0.354758 Eh
Sum of electronic and zero-point Energies -868.374677 Eh
Sum of electronic and thermal Energies -868.355189 Eh
Sum of electronic and thermal Enthalpies -868.354245 Eh
Sum of electronic and thermal Free Energies -868.424155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4593 -0.7860 0.8318 1.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8849 -128.3024 -126.5352 1.0793 0.0248 -1.4770

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