GENERAL INFO

Title: 000114398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94147
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: -869.963421676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7924 0.1559 -0.5640 0.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3550 -127.2820 -132.3376 0.4142 -2.4136 -1.1320

JOB |

Energies

Energy Value Units
SCF Done: -869.963419476 Eh
Zero-point correction 0.423125 Eh
Thermal correction to Energy 0.444632 Eh
Thermal correction to Enthalpy 0.445576 Eh
Thermal correction to Gibbs Free Energy 0.371270 Eh
Sum of electronic and zero-point Energies -869.540294 Eh
Sum of electronic and thermal Energies -869.518787 Eh
Sum of electronic and thermal Enthalpies -869.517843 Eh
Sum of electronic and thermal Free Energies -869.592150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7955 0.1660 -0.5567 0.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6541 -127.2587 -132.3706 0.4143 -2.2518 -1.1545

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