GENERAL INFO

Title: 000142172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1039.60689162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 1.3423 -1.2739 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5253 -147.2145 -157.2607 0.3811 -0.9901 -3.1076

JOB |

Energies

Energy Value Units
SCF Done: -1039.60687684 Eh
Zero-point correction 0.469161 Eh
Thermal correction to Energy 0.494801 Eh
Thermal correction to Enthalpy 0.495745 Eh
Thermal correction to Gibbs Free Energy 0.408372 Eh
Sum of electronic and zero-point Energies -1039.137716 Eh
Sum of electronic and thermal Energies -1039.112076 Eh
Sum of electronic and thermal Enthalpies -1039.111132 Eh
Sum of electronic and thermal Free Energies -1039.198505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7511 1.3762 1.2322 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5663 -156.1983 -147.7571 0.8252 0.6001 4.0925

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