GENERAL INFO

Title: 000031470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 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: -947.277970888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8903 -0.7193 -0.4508 1.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1124 -140.9213 -138.7242 -0.9902 -7.4020 -0.8300

JOB |

Energies

Energy Value Units
SCF Done: -947.277949554 Eh
Zero-point correction 0.462042 Eh
Thermal correction to Energy 0.483316 Eh
Thermal correction to Enthalpy 0.484260 Eh
Thermal correction to Gibbs Free Energy 0.409682 Eh
Sum of electronic and zero-point Energies -946.815908 Eh
Sum of electronic and thermal Energies -946.794633 Eh
Sum of electronic and thermal Enthalpies -946.793689 Eh
Sum of electronic and thermal Free Energies -946.868268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8683 -0.7036 0.5141 1.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0516 -140.8659 -139.2059 0.6345 -7.5412 1.1059

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