GENERAL INFO

Title: 000298970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32N2
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: -927.613593411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 -0.3657 -0.3856 0.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2740 -137.8089 -140.0449 3.4778 -1.2520 -4.2410

JOB |

Energies

Energy Value Units
SCF Done: -927.613632212 Eh
Zero-point correction 0.483319 Eh
Thermal correction to Energy 0.507712 Eh
Thermal correction to Enthalpy 0.508656 Eh
Thermal correction to Gibbs Free Energy 0.429311 Eh
Sum of electronic and zero-point Energies -927.130313 Eh
Sum of electronic and thermal Energies -927.105920 Eh
Sum of electronic and thermal Enthalpies -927.104976 Eh
Sum of electronic and thermal Free Energies -927.184321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1875 0.3484 -0.3739 0.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3717 -136.7889 -139.9269 2.9969 0.5628 4.3264

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