GENERAL INFO

Title: 000297258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O
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: -1016.36188503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2930 -0.0069 0.0819 1.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1171 -158.9329 -144.5010 -3.8419 7.2647 -0.9796

JOB |

Energies

Energy Value Units
SCF Done: -1016.36186915 Eh
Zero-point correction 0.432920 Eh
Thermal correction to Energy 0.456235 Eh
Thermal correction to Enthalpy 0.457179 Eh
Thermal correction to Gibbs Free Energy 0.378945 Eh
Sum of electronic and zero-point Energies -1015.928950 Eh
Sum of electronic and thermal Energies -1015.905634 Eh
Sum of electronic and thermal Enthalpies -1015.904690 Eh
Sum of electronic and thermal Free Energies -1015.982924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 0.0190 -0.0590 1.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7827 -158.8443 -144.7578 4.4332 -6.6977 -1.0590

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