GENERAL INFO

Title: 000180823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.08317253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -0.7674 -0.3587 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3045 -141.4542 -143.4557 3.2250 -2.8453 -2.2793

JOB |

Energies

Energy Value Units
SCF Done: -1056.08312557 Eh
Zero-point correction 0.404262 Eh
Thermal correction to Energy 0.428331 Eh
Thermal correction to Enthalpy 0.429275 Eh
Thermal correction to Gibbs Free Energy 0.346014 Eh
Sum of electronic and zero-point Energies -1055.678864 Eh
Sum of electronic and thermal Energies -1055.654795 Eh
Sum of electronic and thermal Enthalpies -1055.653851 Eh
Sum of electronic and thermal Free Energies -1055.737111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5041 0.4903 -0.6887 2.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8160 -140.0834 -144.9485 4.4521 0.4715 0.2690

Report data Creative Commons License
This HTML file Creative Commons License