GENERAL INFO

Title: 000058343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 1
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: -943.905349566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 -0.8317 -0.7947 1.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3103 -132.4983 -137.8111 0.7767 6.9007 2.7489

JOB |

Energies

Energy Value Units
SCF Done: -943.905425226 Eh
Zero-point correction 0.406779 Eh
Thermal correction to Energy 0.427707 Eh
Thermal correction to Enthalpy 0.428652 Eh
Thermal correction to Gibbs Free Energy 0.357171 Eh
Sum of electronic and zero-point Energies -943.498646 Eh
Sum of electronic and thermal Energies -943.477718 Eh
Sum of electronic and thermal Enthalpies -943.476774 Eh
Sum of electronic and thermal Free Energies -943.548254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6574 0.8740 0.8382 1.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8948 -132.5864 -138.4241 -0.1450 -6.5571 2.2770

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