GENERAL INFO

Title: 000190901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -999.201103960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8101 -0.5891 2.8837 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4311 -132.0878 -142.7374 -7.1294 2.4888 6.6647

JOB |

Energies

Energy Value Units
SCF Done: -999.201103089 Eh
Zero-point correction 0.423574 Eh
Thermal correction to Energy 0.446268 Eh
Thermal correction to Enthalpy 0.447212 Eh
Thermal correction to Gibbs Free Energy 0.366812 Eh
Sum of electronic and zero-point Energies -998.777529 Eh
Sum of electronic and thermal Energies -998.754835 Eh
Sum of electronic and thermal Enthalpies -998.753891 Eh
Sum of electronic and thermal Free Energies -998.834292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 0.8533 3.1843 3.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7586 -138.3824 -145.7520 -3.7764 0.9363 -4.8755

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