GENERAL INFO

Title: 000043442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1073.08539070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0835 2.4199 0.5385 2.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6953 -144.5316 -151.2850 3.1828 2.8935 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1073.08528004 Eh
Zero-point correction 0.400867 Eh
Thermal correction to Energy 0.425314 Eh
Thermal correction to Enthalpy 0.426258 Eh
Thermal correction to Gibbs Free Energy 0.343582 Eh
Sum of electronic and zero-point Energies -1072.684413 Eh
Sum of electronic and thermal Energies -1072.659966 Eh
Sum of electronic and thermal Enthalpies -1072.659022 Eh
Sum of electronic and thermal Free Energies -1072.741698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 2.4563 -0.3450 2.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0435 -144.8636 -150.4780 5.1757 1.4907 -2.1754

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