GENERAL INFO

Title: 000049557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -985.320255576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6095 0.4667 -0.6604 1.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6518 -145.8039 -142.2870 -0.7583 -6.0885 3.7290

JOB |

Energies

Energy Value Units
SCF Done: -985.320135837 Eh
Zero-point correction 0.465681 Eh
Thermal correction to Energy 0.488280 Eh
Thermal correction to Enthalpy 0.489224 Eh
Thermal correction to Gibbs Free Energy 0.412477 Eh
Sum of electronic and zero-point Energies -984.854455 Eh
Sum of electronic and thermal Energies -984.831856 Eh
Sum of electronic and thermal Enthalpies -984.830911 Eh
Sum of electronic and thermal Free Energies -984.907659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6188 -0.3498 0.7221 1.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6589 -144.9085 -143.4490 1.4999 6.2658 3.7983

Report data Creative Commons License
This HTML file Creative Commons License