GENERAL INFO

Title: 000040984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 2
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: -1000.61265629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 2.5005 0.9059 2.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7340 -138.9406 -138.4196 8.5673 -0.7452 -0.4646

JOB |

Energies

Energy Value Units
SCF Done: -1000.61264289 Eh
Zero-point correction 0.458021 Eh
Thermal correction to Energy 0.483272 Eh
Thermal correction to Enthalpy 0.484216 Eh
Thermal correction to Gibbs Free Energy 0.395994 Eh
Sum of electronic and zero-point Energies -1000.154622 Eh
Sum of electronic and thermal Energies -1000.129371 Eh
Sum of electronic and thermal Enthalpies -1000.128427 Eh
Sum of electronic and thermal Free Energies -1000.216649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 -2.5177 0.9127 2.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1027 -138.4076 -138.2563 9.1617 0.7484 0.4472

Report data Creative Commons License
This HTML file Creative Commons License