GENERAL INFO

Title: 000209977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.397640998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7076 3.8253 -0.2603 4.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2248 -111.6999 -108.0233 -22.2900 3.6260 -5.2820

JOB |

Energies

Energy Value Units
SCF Done: -825.397642151 Eh
Zero-point correction 0.325230 Eh
Thermal correction to Energy 0.345470 Eh
Thermal correction to Enthalpy 0.346414 Eh
Thermal correction to Gibbs Free Energy 0.274865 Eh
Sum of electronic and zero-point Energies -825.072412 Eh
Sum of electronic and thermal Energies -825.052172 Eh
Sum of electronic and thermal Enthalpies -825.051228 Eh
Sum of electronic and thermal Free Energies -825.122777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8276 -4.3182 0.2197 4.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9740 -118.9916 -109.2519 17.1350 1.2226 -2.2261

Report data Creative Commons License
This HTML file Creative Commons License