GENERAL INFO

Title: 000060416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45592
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: -1075.52470932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 1.4344 -1.3410 2.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1699 -135.3103 -152.4870 -9.6534 0.2696 -0.5900

JOB |

Energies

Energy Value Units
SCF Done: -1075.52462825 Eh
Zero-point correction 0.446481 Eh
Thermal correction to Energy 0.471687 Eh
Thermal correction to Enthalpy 0.472632 Eh
Thermal correction to Gibbs Free Energy 0.388081 Eh
Sum of electronic and zero-point Energies -1075.078148 Eh
Sum of electronic and thermal Energies -1075.052941 Eh
Sum of electronic and thermal Enthalpies -1075.051997 Eh
Sum of electronic and thermal Free Energies -1075.136547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3864 -2.3617 0.9914 2.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4761 -147.0689 -152.1443 3.0704 -1.0446 0.4792

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