GENERAL INFO

Title: 000263858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3
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: -940.063039931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -0.4841 0.1308 0.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7974 -128.0326 -145.5387 -7.5720 1.0350 -4.3458

JOB |

Energies

Energy Value Units
SCF Done: -940.062970774 Eh
Zero-point correction 0.403969 Eh
Thermal correction to Energy 0.425980 Eh
Thermal correction to Enthalpy 0.426925 Eh
Thermal correction to Gibbs Free Energy 0.349583 Eh
Sum of electronic and zero-point Energies -939.659002 Eh
Sum of electronic and thermal Energies -939.636990 Eh
Sum of electronic and thermal Enthalpies -939.636046 Eh
Sum of electronic and thermal Free Energies -939.713387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5883 0.5459 0.1549 0.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2228 -130.4422 -144.9690 -7.0903 -2.2288 5.1124

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