GENERAL INFO

Title: 000208434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -935.807916099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4879 2.5574 -0.1563 5.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9561 -117.6889 -124.1542 14.1678 -1.9165 8.0109

JOB |

Energies

Energy Value Units
SCF Done: -935.807870665 Eh
Zero-point correction 0.344478 Eh
Thermal correction to Energy 0.366108 Eh
Thermal correction to Enthalpy 0.367052 Eh
Thermal correction to Gibbs Free Energy 0.292368 Eh
Sum of electronic and zero-point Energies -935.463392 Eh
Sum of electronic and thermal Energies -935.441763 Eh
Sum of electronic and thermal Enthalpies -935.440818 Eh
Sum of electronic and thermal Free Energies -935.515502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2673 2.8534 0.5978 5.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9450 -114.3465 -125.3525 -13.7145 -3.8779 -6.5681

Report data Creative Commons License
This HTML file Creative Commons License