GENERAL INFO

Title: 000197962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 1
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: -1022.40902747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 0.9449 -0.8819 1.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1266 -144.1174 -143.3311 -4.1167 2.4674 -2.7698

JOB |

Energies

Energy Value Units
SCF Done: -1022.40895661 Eh
Zero-point correction 0.463820 Eh
Thermal correction to Energy 0.485904 Eh
Thermal correction to Enthalpy 0.486848 Eh
Thermal correction to Gibbs Free Energy 0.410652 Eh
Sum of electronic and zero-point Energies -1021.945137 Eh
Sum of electronic and thermal Energies -1021.923053 Eh
Sum of electronic and thermal Enthalpies -1021.922108 Eh
Sum of electronic and thermal Free Energies -1021.998305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 1.1603 -0.5682 1.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5745 -141.9994 -144.9264 -4.4043 1.0980 -2.6180

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