GENERAL INFO

Title: 000036883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1173.75570216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0391 0.0556 0.4875 1.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3719 -156.9774 -166.6904 -1.0315 3.0097 1.4921

JOB |

Energies

Energy Value Units
SCF Done: -1173.75586652 Eh
Zero-point correction 0.482356 Eh
Thermal correction to Energy 0.506427 Eh
Thermal correction to Enthalpy 0.507371 Eh
Thermal correction to Gibbs Free Energy 0.429049 Eh
Sum of electronic and zero-point Energies -1173.273511 Eh
Sum of electronic and thermal Energies -1173.249440 Eh
Sum of electronic and thermal Enthalpies -1173.248495 Eh
Sum of electronic and thermal Free Energies -1173.326818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0454 -0.0135 -0.4767 1.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4716 -156.8577 -166.7725 0.9266 -2.9772 1.2882

Report data Creative Commons License
This HTML file Creative Commons License