GENERAL INFO

Title: 000202520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.658835930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0782 -0.9433 -0.1174 9.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8914 -112.2701 -122.6422 13.2931 -0.5739 0.2302

JOB |

Energies

Energy Value Units
SCF Done: -902.658846205 Eh
Zero-point correction 0.357868 Eh
Thermal correction to Energy 0.379631 Eh
Thermal correction to Enthalpy 0.380575 Eh
Thermal correction to Gibbs Free Energy 0.308360 Eh
Sum of electronic and zero-point Energies -902.300978 Eh
Sum of electronic and thermal Energies -902.279215 Eh
Sum of electronic and thermal Enthalpies -902.278271 Eh
Sum of electronic and thermal Free Energies -902.350486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0900 -0.8323 0.0040 9.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8833 -112.5482 -122.6344 14.1154 -0.0491 -0.0134

Report data Creative Commons License
This HTML file Creative Commons License