GENERAL INFO

Title: 000215940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O2
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: -1091.58810727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6370 0.8490 -2.1507 3.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3537 -149.4055 -148.5428 -5.1465 11.7998 5.0872

JOB |

Energies

Energy Value Units
SCF Done: -1091.58802678 Eh
Zero-point correction 0.433577 Eh
Thermal correction to Energy 0.458996 Eh
Thermal correction to Enthalpy 0.459940 Eh
Thermal correction to Gibbs Free Energy 0.375951 Eh
Sum of electronic and zero-point Energies -1091.154450 Eh
Sum of electronic and thermal Energies -1091.129031 Eh
Sum of electronic and thermal Enthalpies -1091.128087 Eh
Sum of electronic and thermal Free Energies -1091.212076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6510 2.2862 0.2210 3.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8336 -150.9132 -146.7741 -13.3619 -2.4253 -4.6534

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