GENERAL INFO

Title: 000195711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1173.64134761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4861 -1.0725 -0.4067 1.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9227 -149.8277 -157.4512 -6.8183 -0.6676 -1.1599

JOB |

Energies

Energy Value Units
SCF Done: -1173.64124094 Eh
Zero-point correction 0.475768 Eh
Thermal correction to Energy 0.503233 Eh
Thermal correction to Enthalpy 0.504177 Eh
Thermal correction to Gibbs Free Energy 0.414052 Eh
Sum of electronic and zero-point Energies -1173.165473 Eh
Sum of electronic and thermal Energies -1173.138008 Eh
Sum of electronic and thermal Enthalpies -1173.137064 Eh
Sum of electronic and thermal Free Energies -1173.227189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4972 0.9922 -0.5652 1.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3314 -149.2625 -157.7701 -6.0786 2.1192 0.3531

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