GENERAL INFO

Title: 000202040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 1 O 1
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: -984.744716945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0313 2.0290 -2.6004 10.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1495 -119.0980 -122.0480 -17.6760 2.7019 3.9363

JOB |

Energies

Energy Value Units
SCF Done: -984.744686772 Eh
Zero-point correction 0.472025 Eh
Thermal correction to Energy 0.494923 Eh
Thermal correction to Enthalpy 0.495868 Eh
Thermal correction to Gibbs Free Energy 0.419739 Eh
Sum of electronic and zero-point Energies -984.272662 Eh
Sum of electronic and thermal Energies -984.249763 Eh
Sum of electronic and thermal Enthalpies -984.248819 Eh
Sum of electronic and thermal Free Energies -984.324948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6913 -4.1822 1.8914 8.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7126 -124.3310 -125.7648 -5.1450 -0.3851 -5.4811

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