GENERAL INFO

Title: 000046753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1072.83903635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0522 -10.6106 0.6166 10.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
213.7681 -93.7273 -128.4907 -1.4510 -5.5918 -7.8062

JOB |

Energies

Energy Value Units
SCF Done: -1072.83886766 Eh
Zero-point correction 0.420775 Eh
Thermal correction to Energy 0.444349 Eh
Thermal correction to Enthalpy 0.445293 Eh
Thermal correction to Gibbs Free Energy 0.367125 Eh
Sum of electronic and zero-point Energies -1072.418092 Eh
Sum of electronic and thermal Energies -1072.394519 Eh
Sum of electronic and thermal Enthalpies -1072.393575 Eh
Sum of electronic and thermal Free Energies -1072.471743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 8.1542 0.0315 8.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
213.8011 -96.5057 -130.5848 -0.0020 4.6417 -0.0800

Report data Creative Commons License
This HTML file Creative Commons License