GENERAL INFO

Title: 000206274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N
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: -868.779295290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9842 -0.2236 -0.3554 1.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4138 -131.8809 -127.0991 -1.8908 -2.6752 1.4964

JOB |

Energies

Energy Value Units
SCF Done: -868.779293035 Eh
Zero-point correction 0.404364 Eh
Thermal correction to Energy 0.423490 Eh
Thermal correction to Enthalpy 0.424434 Eh
Thermal correction to Gibbs Free Energy 0.355843 Eh
Sum of electronic and zero-point Energies -868.374929 Eh
Sum of electronic and thermal Energies -868.355803 Eh
Sum of electronic and thermal Enthalpies -868.354859 Eh
Sum of electronic and thermal Free Energies -868.423450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9738 0.3843 0.2188 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9705 -129.5942 -129.2351 3.0197 1.3887 2.8286

Report data Creative Commons License
This HTML file Creative Commons License