GENERAL INFO

Title: 000129709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1054.41686018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 0.8065 -0.1039 0.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7101 -135.2812 -149.6804 -4.2332 -0.8608 -6.6574

JOB |

Energies

Energy Value Units
SCF Done: -1054.41681176 Eh
Zero-point correction 0.438157 Eh
Thermal correction to Energy 0.462027 Eh
Thermal correction to Enthalpy 0.462971 Eh
Thermal correction to Gibbs Free Energy 0.380168 Eh
Sum of electronic and zero-point Energies -1053.978655 Eh
Sum of electronic and thermal Energies -1053.954785 Eh
Sum of electronic and thermal Enthalpies -1053.953841 Eh
Sum of electronic and thermal Free Energies -1054.036644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -0.8012 -0.1390 0.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0207 -135.5156 -149.1077 -3.6030 0.9325 7.2648

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