GENERAL INFO

Title: 000272969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O3
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: -1165.55635256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3564 0.8667 -0.0451 4.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0425 -151.0224 -148.8253 4.9040 -4.8956 4.7169

JOB |

Energies

Energy Value Units
SCF Done: -1165.55623342 Eh
Zero-point correction 0.418129 Eh
Thermal correction to Energy 0.444087 Eh
Thermal correction to Enthalpy 0.445031 Eh
Thermal correction to Gibbs Free Energy 0.355994 Eh
Sum of electronic and zero-point Energies -1165.138104 Eh
Sum of electronic and thermal Energies -1165.112146 Eh
Sum of electronic and thermal Enthalpies -1165.111202 Eh
Sum of electronic and thermal Free Energies -1165.200239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4334 0.0110 0.2869 4.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5099 -156.8019 -145.1101 5.0440 -1.3361 0.8446

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