GENERAL INFO

Title: 000058772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.36839765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1555 1.8857 -3.5353 4.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8359 -141.8149 -156.0333 -5.3672 -5.9223 0.7479

JOB |

Energies

Energy Value Units
SCF Done: -1095.36824169 Eh
Zero-point correction 0.437880 Eh
Thermal correction to Energy 0.460383 Eh
Thermal correction to Enthalpy 0.461327 Eh
Thermal correction to Gibbs Free Energy 0.384151 Eh
Sum of electronic and zero-point Energies -1094.930362 Eh
Sum of electronic and thermal Energies -1094.907859 Eh
Sum of electronic and thermal Enthalpies -1094.906915 Eh
Sum of electronic and thermal Free Energies -1094.984091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 1.4529 -3.7314 4.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0906 -141.6349 -155.7339 -6.0077 -5.4100 -0.9934

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