GENERAL INFO

Title: 000031656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20084
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: -943.909948465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8960 0.4157 0.5143 1.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4106 -129.1142 -137.6696 2.1367 6.1170 2.8776

JOB |

Energies

Energy Value Units
SCF Done: -943.909925494 Eh
Zero-point correction 0.406096 Eh
Thermal correction to Energy 0.427583 Eh
Thermal correction to Enthalpy 0.428527 Eh
Thermal correction to Gibbs Free Energy 0.354539 Eh
Sum of electronic and zero-point Energies -943.503829 Eh
Sum of electronic and thermal Energies -943.482343 Eh
Sum of electronic and thermal Enthalpies -943.481399 Eh
Sum of electronic and thermal Free Energies -943.555387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8342 0.5271 0.5174 1.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0483 -129.3826 -138.0059 1.6966 6.1818 1.9518

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