GENERAL INFO

Title: 000010520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1115.16482759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7414 0.4068 0.5812 16.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1099 -134.3610 -134.5867 2.6890 6.4150 1.4403

JOB |

Energies

Energy Value Units
SCF Done: -1115.16475580 Eh
Zero-point correction 0.488611 Eh
Thermal correction to Energy 0.514946 Eh
Thermal correction to Enthalpy 0.515890 Eh
Thermal correction to Gibbs Free Energy 0.431459 Eh
Sum of electronic and zero-point Energies -1114.676145 Eh
Sum of electronic and thermal Energies -1114.649810 Eh
Sum of electronic and thermal Enthalpies -1114.648866 Eh
Sum of electronic and thermal Free Energies -1114.733297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1138 1.0263 -0.3989 15.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3676 -134.1039 -135.2327 -1.2343 6.1191 -0.9926

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