GENERAL INFO

Title: 000225125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H35N
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: -836.684907966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 -0.9394 0.0871 1.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8989 -126.4485 -134.1056 -2.1968 3.6809 -0.5016

JOB |

Energies

Energy Value Units
SCF Done: -836.684916344 Eh
Zero-point correction 0.504297 Eh
Thermal correction to Energy 0.529565 Eh
Thermal correction to Enthalpy 0.530510 Eh
Thermal correction to Gibbs Free Energy 0.443628 Eh
Sum of electronic and zero-point Energies -836.180620 Eh
Sum of electronic and thermal Energies -836.155351 Eh
Sum of electronic and thermal Enthalpies -836.154407 Eh
Sum of electronic and thermal Free Energies -836.241288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 -0.9342 -0.1013 1.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7047 -126.6444 -134.0369 2.3652 3.7635 0.5782

Report data Creative Commons License
This HTML file Creative Commons License