GENERAL INFO

Title: 000050995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32580
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: -867.563098177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0570 -0.5093 -0.4355 0.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9247 -122.3640 -126.6403 -4.8509 5.7400 -3.3170

JOB |

Energies

Energy Value Units
SCF Done: -867.563110433 Eh
Zero-point correction 0.380985 Eh
Thermal correction to Energy 0.400054 Eh
Thermal correction to Enthalpy 0.400998 Eh
Thermal correction to Gibbs Free Energy 0.332784 Eh
Sum of electronic and zero-point Energies -867.182125 Eh
Sum of electronic and thermal Energies -867.163056 Eh
Sum of electronic and thermal Enthalpies -867.162112 Eh
Sum of electronic and thermal Free Energies -867.230327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -0.5296 0.4135 0.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3968 -124.2238 -126.3539 4.8094 6.4901 2.5075

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