GENERAL INFO

Title: 000029329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22490
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: -943.900926934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 0.5595 -1.4048 1.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7623 -134.6051 -135.5422 3.2191 -0.0095 -1.4221

JOB |

Energies

Energy Value Units
SCF Done: -943.900899611 Eh
Zero-point correction 0.406862 Eh
Thermal correction to Energy 0.426984 Eh
Thermal correction to Enthalpy 0.427928 Eh
Thermal correction to Gibbs Free Energy 0.357820 Eh
Sum of electronic and zero-point Energies -943.494038 Eh
Sum of electronic and thermal Energies -943.473915 Eh
Sum of electronic and thermal Enthalpies -943.472971 Eh
Sum of electronic and thermal Free Energies -943.543079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8221 -0.6268 1.3854 1.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2063 -134.4152 -135.7279 -3.3043 -0.3844 -1.3469

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