GENERAL INFO

Title: 000037672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2
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: -925.235538153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0393 -1.6276 -1.2834 2.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0198 -138.1339 -137.6184 -3.8090 2.5216 -1.1799

JOB |

Energies

Energy Value Units
SCF Done: -925.235525568 Eh
Zero-point correction 0.439930 Eh
Thermal correction to Energy 0.462541 Eh
Thermal correction to Enthalpy 0.463485 Eh
Thermal correction to Gibbs Free Energy 0.386705 Eh
Sum of electronic and zero-point Energies -924.795595 Eh
Sum of electronic and thermal Energies -924.772985 Eh
Sum of electronic and thermal Enthalpies -924.772041 Eh
Sum of electronic and thermal Free Energies -924.848821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0057 -1.7418 1.1831 2.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6649 -138.6051 -137.6853 3.1180 2.7833 1.2113

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