GENERAL INFO

Title: 000280303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31N3
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: -1057.81883504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 0.0919 0.3865 0.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0531 -147.4135 -156.1721 0.3918 2.6541 7.2617

JOB |

Energies

Energy Value Units
SCF Done: -1057.81879168 Eh
Zero-point correction 0.494882 Eh
Thermal correction to Energy 0.518345 Eh
Thermal correction to Enthalpy 0.519290 Eh
Thermal correction to Gibbs Free Energy 0.439499 Eh
Sum of electronic and zero-point Energies -1057.323909 Eh
Sum of electronic and thermal Energies -1057.300446 Eh
Sum of electronic and thermal Enthalpies -1057.299502 Eh
Sum of electronic and thermal Free Energies -1057.379292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6219 -0.1409 0.3723 0.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0674 -146.3563 -157.2429 1.3619 -2.6541 -6.3880

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