GENERAL INFO

Title: 000057888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1150.69534424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5588 -2.0347 -1.3143 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8009 -160.8754 -161.9347 -7.4058 2.4665 4.8288

JOB |

Energies

Energy Value Units
SCF Done: -1150.69531350 Eh
Zero-point correction 0.451013 Eh
Thermal correction to Energy 0.478080 Eh
Thermal correction to Enthalpy 0.479024 Eh
Thermal correction to Gibbs Free Energy 0.389230 Eh
Sum of electronic and zero-point Energies -1150.244300 Eh
Sum of electronic and thermal Energies -1150.217233 Eh
Sum of electronic and thermal Enthalpies -1150.216289 Eh
Sum of electronic and thermal Free Energies -1150.306084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2983 2.4907 -1.5797 6.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3824 -164.6681 -159.5876 0.4280 1.7417 -4.4216

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