GENERAL INFO

Title: 000025319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17678
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: -1059.50325292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1888 -0.5963 1.9981 2.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9005 -143.9298 -146.0989 -4.1592 3.0884 -1.8811

JOB |

Energies

Energy Value Units
SCF Done: -1059.50313547 Eh
Zero-point correction 0.457286 Eh
Thermal correction to Energy 0.481892 Eh
Thermal correction to Enthalpy 0.482836 Eh
Thermal correction to Gibbs Free Energy 0.400488 Eh
Sum of electronic and zero-point Energies -1059.045850 Eh
Sum of electronic and thermal Energies -1059.021243 Eh
Sum of electronic and thermal Enthalpies -1059.020299 Eh
Sum of electronic and thermal Free Energies -1059.102648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4443 1.1209 -1.5553 2.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5606 -144.5843 -147.2061 3.6051 -0.7978 -0.3737

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