GENERAL INFO

Title: 000073255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 3
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: -1188.64593007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1287 -0.3194 -1.7472 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7017 -159.2107 -146.0546 -2.7524 12.6667 2.4904

JOB |

Energies

Energy Value Units
SCF Done: -1188.64591405 Eh
Zero-point correction 0.460792 Eh
Thermal correction to Energy 0.485497 Eh
Thermal correction to Enthalpy 0.486441 Eh
Thermal correction to Gibbs Free Energy 0.407970 Eh
Sum of electronic and zero-point Energies -1188.185122 Eh
Sum of electronic and thermal Energies -1188.160417 Eh
Sum of electronic and thermal Enthalpies -1188.159473 Eh
Sum of electronic and thermal Free Energies -1188.237944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 0.6152 -1.6469 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5806 -159.2628 -147.9036 -2.0946 -13.3070 -5.4501

Report data Creative Commons License
This HTML file Creative Commons License