GENERAL INFO

Title: 000163702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100899
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: -925.245132278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7053 -1.4290 0.9948 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2004 -130.9235 -144.3674 0.1077 -0.0887 -2.2309

JOB |

Energies

Energy Value Units
SCF Done: -925.245123231 Eh
Zero-point correction 0.440484 Eh
Thermal correction to Energy 0.462885 Eh
Thermal correction to Enthalpy 0.463829 Eh
Thermal correction to Gibbs Free Energy 0.387795 Eh
Sum of electronic and zero-point Energies -924.804639 Eh
Sum of electronic and thermal Energies -924.782238 Eh
Sum of electronic and thermal Enthalpies -924.781294 Eh
Sum of electronic and thermal Free Energies -924.857328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6933 -1.4440 -0.9933 2.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5169 -131.0512 -144.4310 0.0731 -0.0965 2.0544

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