GENERAL INFO

Title: 000159502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1071.02504155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1716 1.4581 0.1980 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3230 -129.3588 -141.8424 25.9326 9.9352 3.0597

JOB |

Energies

Energy Value Units
SCF Done: -1071.02506828 Eh
Zero-point correction 0.381133 Eh
Thermal correction to Energy 0.400537 Eh
Thermal correction to Enthalpy 0.401481 Eh
Thermal correction to Gibbs Free Energy 0.332874 Eh
Sum of electronic and zero-point Energies -1070.643936 Eh
Sum of electronic and thermal Energies -1070.624531 Eh
Sum of electronic and thermal Enthalpies -1070.623587 Eh
Sum of electronic and thermal Free Energies -1070.692194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1805 -1.4553 -0.1640 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5530 -128.9716 -142.5305 27.8270 -3.2849 0.2017

Report data Creative Commons License
This HTML file Creative Commons License