GENERAL INFO

Title: 000018238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1094.18558288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2068 -0.4271 -1.0685 1.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6998 -145.0447 -139.3661 5.0385 0.2344 -3.1814

JOB |

Energies

Energy Value Units
SCF Done: -1094.18572344 Eh
Zero-point correction 0.412536 Eh
Thermal correction to Energy 0.436679 Eh
Thermal correction to Enthalpy 0.437623 Eh
Thermal correction to Gibbs Free Energy 0.355985 Eh
Sum of electronic and zero-point Energies -1093.773188 Eh
Sum of electronic and thermal Energies -1093.749044 Eh
Sum of electronic and thermal Enthalpies -1093.748100 Eh
Sum of electronic and thermal Free Energies -1093.829739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 0.0966 -1.1340 1.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0472 -142.2253 -141.7390 4.6131 -1.7003 4.3856

Report data Creative Commons License
This HTML file Creative Commons License