GENERAL INFO

Title: 000090654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 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: -946.209434268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 0.3961 1.2793 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1975 -129.3930 -141.2384 9.5742 -0.6644 5.8021

JOB |

Energies

Energy Value Units
SCF Done: -946.209353329 Eh
Zero-point correction 0.451871 Eh
Thermal correction to Energy 0.473400 Eh
Thermal correction to Enthalpy 0.474344 Eh
Thermal correction to Gibbs Free Energy 0.402488 Eh
Sum of electronic and zero-point Energies -945.757482 Eh
Sum of electronic and thermal Energies -945.735954 Eh
Sum of electronic and thermal Enthalpies -945.735009 Eh
Sum of electronic and thermal Free Energies -945.806866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3097 0.4809 -1.2429 1.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9792 -127.7718 -142.1710 -9.1694 -1.4454 -4.8825

Report data Creative Commons License
This HTML file Creative Commons License