GENERAL INFO

Title: 000251852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N3
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: -980.509919195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 -0.0425 0.4370 0.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1381 -138.5673 -147.0675 0.0832 -0.1289 -5.9183

JOB |

Energies

Energy Value Units
SCF Done: -980.509890223 Eh
Zero-point correction 0.456960 Eh
Thermal correction to Energy 0.480281 Eh
Thermal correction to Enthalpy 0.481225 Eh
Thermal correction to Gibbs Free Energy 0.402066 Eh
Sum of electronic and zero-point Energies -980.052930 Eh
Sum of electronic and thermal Energies -980.029609 Eh
Sum of electronic and thermal Enthalpies -980.028665 Eh
Sum of electronic and thermal Free Energies -980.107824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 -0.2042 0.3891 0.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1420 -135.6175 -150.0264 0.1280 -0.0688 -1.2651

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