GENERAL INFO

Title: 000156776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1357.01922108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 0.3592 0.2541 0.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2962 -182.3280 -176.6184 -2.9535 -1.9133 2.0737

JOB |

Energies

Energy Value Units
SCF Done: -1357.01935548 Eh
Zero-point correction 0.469224 Eh
Thermal correction to Energy 0.497849 Eh
Thermal correction to Enthalpy 0.498793 Eh
Thermal correction to Gibbs Free Energy 0.406767 Eh
Sum of electronic and zero-point Energies -1356.550131 Eh
Sum of electronic and thermal Energies -1356.521506 Eh
Sum of electronic and thermal Enthalpies -1356.520562 Eh
Sum of electronic and thermal Free Energies -1356.612588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1627 0.3719 0.1977 0.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0599 -182.0090 -177.1712 0.9697 -2.9284 2.5389

Report data Creative Commons License
This HTML file Creative Commons License