GENERAL INFO

Title: 000110113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94322
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: -935.683156740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 0.0004 0.0069 0.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7693 -121.8421 -141.8495 -0.0036 -16.8250 -0.1292

JOB |

Energies

Energy Value Units
SCF Done: -935.683053079 Eh
Zero-point correction 0.343636 Eh
Thermal correction to Energy 0.365516 Eh
Thermal correction to Enthalpy 0.366460 Eh
Thermal correction to Gibbs Free Energy 0.289936 Eh
Sum of electronic and zero-point Energies -935.339417 Eh
Sum of electronic and thermal Energies -935.317537 Eh
Sum of electronic and thermal Enthalpies -935.316593 Eh
Sum of electronic and thermal Free Energies -935.393117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 0.0004 -0.0058 0.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5117 -121.8426 -145.1131 -0.0728 -11.9003 -0.0727

Report data Creative Commons License
This HTML file Creative Commons License