GENERAL INFO

Title: 000215138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2
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: -925.222914212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2117 -1.6254 1.1423 1.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1370 -141.7900 -140.4343 3.1377 0.7937 2.3128

JOB |

Energies

Energy Value Units
SCF Done: -925.223040885 Eh
Zero-point correction 0.442037 Eh
Thermal correction to Energy 0.464032 Eh
Thermal correction to Enthalpy 0.464977 Eh
Thermal correction to Gibbs Free Energy 0.389318 Eh
Sum of electronic and zero-point Energies -924.781004 Eh
Sum of electronic and thermal Energies -924.759008 Eh
Sum of electronic and thermal Enthalpies -924.758064 Eh
Sum of electronic and thermal Free Energies -924.833723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2960 -1.9476 -0.3352 1.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8669 -143.1512 -138.1505 -1.7869 4.1029 -1.1964

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