GENERAL INFO

Title: 000071127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -869.954257693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4231 -0.1363 -0.5807 0.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1467 -127.4323 -127.7135 -0.1699 -1.2886 3.5965

JOB |

Energies

Energy Value Units
SCF Done: -869.954261594 Eh
Zero-point correction 0.426237 Eh
Thermal correction to Energy 0.446638 Eh
Thermal correction to Enthalpy 0.447582 Eh
Thermal correction to Gibbs Free Energy 0.374441 Eh
Sum of electronic and zero-point Energies -869.528025 Eh
Sum of electronic and thermal Energies -869.507624 Eh
Sum of electronic and thermal Enthalpies -869.506680 Eh
Sum of electronic and thermal Free Energies -869.579821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 0.1374 -0.5856 0.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3465 -127.3839 -127.7400 -0.1376 1.1409 -3.6008

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