GENERAL INFO

Title: 000096946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63935
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: -1059.49625692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9075 1.2059 0.5422 1.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2407 -148.9111 -145.2817 8.1807 -8.9830 -0.6600

JOB |

Energies

Energy Value Units
SCF Done: -1059.49610133 Eh
Zero-point correction 0.461546 Eh
Thermal correction to Energy 0.485561 Eh
Thermal correction to Enthalpy 0.486505 Eh
Thermal correction to Gibbs Free Energy 0.405635 Eh
Sum of electronic and zero-point Energies -1059.034555 Eh
Sum of electronic and thermal Energies -1059.010541 Eh
Sum of electronic and thermal Enthalpies -1059.009596 Eh
Sum of electronic and thermal Free Energies -1059.090466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8827 1.1426 -0.6975 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1951 -149.5624 -145.9880 -9.6439 -7.7059 0.7199

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