GENERAL INFO

Title: 000101102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1069.78972111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7675 2.3126 1.9263 4.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5730 -144.6819 -136.2268 -0.5504 7.3227 -1.3353

JOB |

Energies

Energy Value Units
SCF Done: -1069.78971570 Eh
Zero-point correction 0.349504 Eh
Thermal correction to Energy 0.372138 Eh
Thermal correction to Enthalpy 0.373082 Eh
Thermal correction to Gibbs Free Energy 0.295889 Eh
Sum of electronic and zero-point Energies -1069.440211 Eh
Sum of electronic and thermal Energies -1069.417578 Eh
Sum of electronic and thermal Enthalpies -1069.416634 Eh
Sum of electronic and thermal Free Energies -1069.493827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8454 2.0204 2.0933 4.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7070 -144.7175 -137.2199 0.3859 7.1225 -0.3225

Report data Creative Commons License
This HTML file Creative Commons License