GENERAL INFO

Title: 000071135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46579
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: -1075.48580882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9335 -1.8839 -2.5096 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8179 -144.3216 -141.2771 -18.1733 -15.7032 -3.9160

JOB |

Energies

Energy Value Units
SCF Done: -1075.48575038 Eh
Zero-point correction 0.448503 Eh
Thermal correction to Energy 0.472177 Eh
Thermal correction to Enthalpy 0.473122 Eh
Thermal correction to Gibbs Free Energy 0.391747 Eh
Sum of electronic and zero-point Energies -1075.037247 Eh
Sum of electronic and thermal Energies -1075.013573 Eh
Sum of electronic and thermal Enthalpies -1075.012629 Eh
Sum of electronic and thermal Free Energies -1075.094004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0651 1.4975 -2.7087 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4040 -142.0068 -141.4316 -14.8403 16.8004 3.0770

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