GENERAL INFO

Title: 000201812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121589
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: -902.638760748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7461 0.9928 -0.8772 1.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8680 -123.2095 -114.3861 -11.1848 4.4204 -9.0926

JOB |

Energies

Energy Value Units
SCF Done: -902.638834572 Eh
Zero-point correction 0.361890 Eh
Thermal correction to Energy 0.381990 Eh
Thermal correction to Enthalpy 0.382934 Eh
Thermal correction to Gibbs Free Energy 0.313953 Eh
Sum of electronic and zero-point Energies -902.276944 Eh
Sum of electronic and thermal Energies -902.256845 Eh
Sum of electronic and thermal Enthalpies -902.255900 Eh
Sum of electronic and thermal Free Energies -902.324881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7588 0.9518 -0.9108 1.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1286 -123.8160 -113.6537 -11.0925 5.6911 -7.8510

Report data Creative Commons License
This HTML file Creative Commons License