GENERAL INFO

Title: 000215405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O
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: -1052.13020971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7755 -1.6264 1.2283 3.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0153 -141.5467 -145.6759 -26.0240 -13.1381 3.5621

JOB |

Energies

Energy Value Units
SCF Done: -1052.13021044 Eh
Zero-point correction 0.397436 Eh
Thermal correction to Energy 0.418878 Eh
Thermal correction to Enthalpy 0.419823 Eh
Thermal correction to Gibbs Free Energy 0.343443 Eh
Sum of electronic and zero-point Energies -1051.732774 Eh
Sum of electronic and thermal Energies -1051.711332 Eh
Sum of electronic and thermal Enthalpies -1051.710388 Eh
Sum of electronic and thermal Free Energies -1051.786768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7927 1.5561 -1.2795 3.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9514 -140.8031 -146.1301 26.4064 11.9914 3.0718

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