GENERAL INFO

Title: 000029046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22660
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: -999.183731805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3456 1.6036 2.5355 3.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4624 -134.8055 -135.0138 -1.1088 -4.1063 -7.4147

JOB |

Energies

Energy Value Units
SCF Done: -999.183509585 Eh
Zero-point correction 0.424633 Eh
Thermal correction to Energy 0.444928 Eh
Thermal correction to Enthalpy 0.445872 Eh
Thermal correction to Gibbs Free Energy 0.375513 Eh
Sum of electronic and zero-point Energies -998.758877 Eh
Sum of electronic and thermal Energies -998.738582 Eh
Sum of electronic and thermal Enthalpies -998.737638 Eh
Sum of electronic and thermal Free Energies -998.807997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2064 -1.5970 -2.6085 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5426 -134.5654 -135.6023 1.6757 4.2757 -7.7020

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