GENERAL INFO

Title: 000117393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 2
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: -1075.50794614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9478 2.4653 -2.9401 5.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2782 -144.0015 -144.6846 -1.1864 12.6820 2.7419

JOB |

Energies

Energy Value Units
SCF Done: -1075.50785969 Eh
Zero-point correction 0.447602 Eh
Thermal correction to Energy 0.472952 Eh
Thermal correction to Enthalpy 0.473896 Eh
Thermal correction to Gibbs Free Energy 0.386860 Eh
Sum of electronic and zero-point Energies -1075.060258 Eh
Sum of electronic and thermal Energies -1075.034908 Eh
Sum of electronic and thermal Enthalpies -1075.033964 Eh
Sum of electronic and thermal Free Energies -1075.121000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0124 2.3688 -2.9317 5.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5035 -143.5715 -146.5502 0.0650 12.3057 2.2130

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