GENERAL INFO

Title: 000190440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1018.99624611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4595 -3.0788 0.6642 3.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1990 -123.2387 -147.2138 -0.6541 8.9789 4.3901

JOB |

Energies

Energy Value Units
SCF Done: -1018.99614088 Eh
Zero-point correction 0.405307 Eh
Thermal correction to Energy 0.430215 Eh
Thermal correction to Enthalpy 0.431159 Eh
Thermal correction to Gibbs Free Energy 0.345502 Eh
Sum of electronic and zero-point Energies -1018.590834 Eh
Sum of electronic and thermal Energies -1018.565926 Eh
Sum of electronic and thermal Enthalpies -1018.564982 Eh
Sum of electronic and thermal Free Energies -1018.650639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3203 -2.0363 0.7734 3.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8851 -123.1917 -151.5173 -1.1058 0.0368 2.1793

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