GENERAL INFO

Title: 000043643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 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: -1075.55897951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2184 -4.5253 0.8007 4.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9610 -145.9580 -151.3698 3.5183 6.1664 0.0767

JOB |

Energies

Energy Value Units
SCF Done: -1075.55899415 Eh
Zero-point correction 0.446388 Eh
Thermal correction to Energy 0.472568 Eh
Thermal correction to Enthalpy 0.473512 Eh
Thermal correction to Gibbs Free Energy 0.385653 Eh
Sum of electronic and zero-point Energies -1075.112606 Eh
Sum of electronic and thermal Energies -1075.086426 Eh
Sum of electronic and thermal Enthalpies -1075.085482 Eh
Sum of electronic and thermal Free Energies -1075.173342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2110 4.5545 -0.6160 4.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7797 -146.5902 -151.4175 -5.0326 -6.0422 0.4774

Report data Creative Commons License
This HTML file Creative Commons License