GENERAL INFO

Title: 000117396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1059.50035552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 -0.0623 -1.4244 1.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9019 -144.5414 -146.3151 12.3176 -18.1574 -7.7617

JOB |

Energies

Energy Value Units
SCF Done: -1059.50033902 Eh
Zero-point correction 0.458820 Eh
Thermal correction to Energy 0.484057 Eh
Thermal correction to Enthalpy 0.485002 Eh
Thermal correction to Gibbs Free Energy 0.398847 Eh
Sum of electronic and zero-point Energies -1059.041519 Eh
Sum of electronic and thermal Energies -1059.016282 Eh
Sum of electronic and thermal Enthalpies -1059.015337 Eh
Sum of electronic and thermal Free Energies -1059.101492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 -0.1237 1.4204 1.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0701 -145.0805 -145.5812 -11.4573 -18.7413 7.7854

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