GENERAL INFO

Title: 000033996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -867.582710861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4354 0.5691 1.0355 1.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7452 -121.9119 -134.0500 0.1586 -2.7806 3.3204

JOB |

Energies

Energy Value Units
SCF Done: -867.582683267 Eh
Zero-point correction 0.380002 Eh
Thermal correction to Energy 0.399702 Eh
Thermal correction to Enthalpy 0.400646 Eh
Thermal correction to Gibbs Free Energy 0.327984 Eh
Sum of electronic and zero-point Energies -867.202681 Eh
Sum of electronic and thermal Energies -867.182981 Eh
Sum of electronic and thermal Enthalpies -867.182037 Eh
Sum of electronic and thermal Free Energies -867.254699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4573 -0.8886 0.7667 1.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6990 -121.2667 -134.9091 -0.6819 2.2736 1.4492

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