GENERAL INFO

Title: 000037668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 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: -1002.55103592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6287 1.4897 -1.2906 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2726 -151.1154 -148.7004 -0.5920 -2.0731 1.4690

JOB |

Energies

Energy Value Units
SCF Done: -1002.55105933 Eh
Zero-point correction 0.476796 Eh
Thermal correction to Energy 0.499864 Eh
Thermal correction to Enthalpy 0.500808 Eh
Thermal correction to Gibbs Free Energy 0.423032 Eh
Sum of electronic and zero-point Energies -1002.074263 Eh
Sum of electronic and thermal Energies -1002.051196 Eh
Sum of electronic and thermal Enthalpies -1002.050252 Eh
Sum of electronic and thermal Free Energies -1002.128027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6095 -1.5369 1.2580 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7668 -151.4320 -148.7911 0.1276 2.2371 1.5148

Report data Creative Commons License
This HTML file Creative Commons License