GENERAL INFO

Title: 000212574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.323881648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6863 5.4232 2.9481 15.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2353 -102.1992 -127.6724 -25.7543 -8.7330 0.6107

JOB |

Energies

Energy Value Units
SCF Done: -998.323869999 Eh
Zero-point correction 0.412858 Eh
Thermal correction to Energy 0.435326 Eh
Thermal correction to Enthalpy 0.436271 Eh
Thermal correction to Gibbs Free Energy 0.360215 Eh
Sum of electronic and zero-point Energies -997.911012 Eh
Sum of electronic and thermal Energies -997.888544 Eh
Sum of electronic and thermal Enthalpies -997.887599 Eh
Sum of electronic and thermal Free Energies -997.963655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2854 0.7925 1.7555 14.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1756 -111.2974 -128.2180 -3.4184 0.9358 1.8916

Report data Creative Commons License
This HTML file Creative Commons License