GENERAL INFO

Title: 000059363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 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: -1094.93397274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7138 -2.3721 -3.3011 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8831 -152.3346 -158.6615 -3.4838 -9.9282 -9.8072

JOB |

Energies

Energy Value Units
SCF Done: -1094.93392103 Eh
Zero-point correction 0.487175 Eh
Thermal correction to Energy 0.514269 Eh
Thermal correction to Enthalpy 0.515214 Eh
Thermal correction to Gibbs Free Energy 0.424233 Eh
Sum of electronic and zero-point Energies -1094.446746 Eh
Sum of electronic and thermal Energies -1094.419652 Eh
Sum of electronic and thermal Enthalpies -1094.418707 Eh
Sum of electronic and thermal Free Energies -1094.509688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3705 2.2016 -3.7568 5.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3223 -148.8583 -162.7121 -2.8824 9.4076 9.1309

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