GENERAL INFO

Title: 000119382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 2
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: -1021.41778217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9521 -0.0457 0.4540 1.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4204 -124.6163 -143.1320 -7.3460 -0.6132 6.8722

JOB |

Energies

Energy Value Units
SCF Done: -1021.41773493 Eh
Zero-point correction 0.452179 Eh
Thermal correction to Energy 0.476737 Eh
Thermal correction to Enthalpy 0.477681 Eh
Thermal correction to Gibbs Free Energy 0.394196 Eh
Sum of electronic and zero-point Energies -1020.965556 Eh
Sum of electronic and thermal Energies -1020.940998 Eh
Sum of electronic and thermal Enthalpies -1020.940054 Eh
Sum of electronic and thermal Free Energies -1021.023539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 -0.1784 0.4195 1.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2068 -128.5567 -138.8334 -6.2648 -2.0866 10.5421

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