GENERAL INFO

Title: 000207671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.02597870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3208 2.4865 -3.2991 15.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2037 -134.9689 -130.3853 -17.9516 3.9497 -5.1247

JOB |

Energies

Energy Value Units
SCF Done: -1135.02585429 Eh
Zero-point correction 0.476980 Eh
Thermal correction to Energy 0.503788 Eh
Thermal correction to Enthalpy 0.504732 Eh
Thermal correction to Gibbs Free Energy 0.416899 Eh
Sum of electronic and zero-point Energies -1134.548874 Eh
Sum of electronic and thermal Energies -1134.522067 Eh
Sum of electronic and thermal Enthalpies -1134.521122 Eh
Sum of electronic and thermal Free Energies -1134.608956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7323 -3.7383 -2.0057 13.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8266 -131.9008 -133.7626 16.7709 -0.5028 -6.5467

Report data Creative Commons License
This HTML file Creative Commons License