GENERAL INFO

Title: 000094209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 1
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: -790.409923416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1201 -0.7471 0.1836 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2783 -111.5137 -113.0499 -5.0812 -7.4072 0.1725

JOB |

Energies

Energy Value Units
SCF Done: -790.409955077 Eh
Zero-point correction 0.365903 Eh
Thermal correction to Energy 0.381792 Eh
Thermal correction to Enthalpy 0.382736 Eh
Thermal correction to Gibbs Free Energy 0.324602 Eh
Sum of electronic and zero-point Energies -790.044052 Eh
Sum of electronic and thermal Energies -790.028163 Eh
Sum of electronic and thermal Enthalpies -790.027219 Eh
Sum of electronic and thermal Free Energies -790.085353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0922 -0.8040 0.2477 2.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3227 -111.1426 -113.3131 -5.5235 -7.1235 0.2429

Report data Creative Commons License
This HTML file Creative Commons License