GENERAL INFO

Title: 000059336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1187.60248157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4008 0.1254 -1.9295 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6136 -154.1450 -158.4126 -5.3203 11.8583 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -1187.60231846 Eh
Zero-point correction 0.436501 Eh
Thermal correction to Energy 0.461857 Eh
Thermal correction to Enthalpy 0.462802 Eh
Thermal correction to Gibbs Free Energy 0.378058 Eh
Sum of electronic and zero-point Energies -1187.165818 Eh
Sum of electronic and thermal Energies -1187.140461 Eh
Sum of electronic and thermal Enthalpies -1187.139517 Eh
Sum of electronic and thermal Free Energies -1187.224261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4248 -0.2598 1.8725 3.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6614 -153.9526 -158.0854 6.7341 -11.5151 0.1481

Report data Creative Commons License
This HTML file Creative Commons License