GENERAL INFO

Title: 000130077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3 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: -1318.99408771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9390 1.7800 4.0930 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9991 -165.2817 -188.9650 -27.1817 -15.6750 -2.7963

JOB |

Energies

Energy Value Units
SCF Done: -1318.99402521 Eh
Zero-point correction 0.467440 Eh
Thermal correction to Energy 0.494279 Eh
Thermal correction to Enthalpy 0.495223 Eh
Thermal correction to Gibbs Free Energy 0.405247 Eh
Sum of electronic and zero-point Energies -1318.526585 Eh
Sum of electronic and thermal Energies -1318.499746 Eh
Sum of electronic and thermal Enthalpies -1318.498802 Eh
Sum of electronic and thermal Free Energies -1318.588778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8904 3.3439 3.0041 5.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0454 -171.3722 -182.8405 -31.5206 -2.1335 -10.4580

Report data Creative Commons License
This HTML file Creative Commons License