GENERAL INFO

Title: 000208616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 1
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: -864.242386160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9903 1.3782 0.8615 2.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9487 -121.5338 -126.5900 3.1711 -0.4939 1.5481

JOB |

Energies

Energy Value Units
SCF Done: -864.242360715 Eh
Zero-point correction 0.408371 Eh
Thermal correction to Energy 0.430793 Eh
Thermal correction to Enthalpy 0.431737 Eh
Thermal correction to Gibbs Free Energy 0.353932 Eh
Sum of electronic and zero-point Energies -863.833990 Eh
Sum of electronic and thermal Energies -863.811568 Eh
Sum of electronic and thermal Enthalpies -863.810624 Eh
Sum of electronic and thermal Free Energies -863.888428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0177 -1.5772 0.2077 2.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0104 -121.2415 -127.0647 3.4220 -0.4267 -0.0633

Report data Creative Commons License
This HTML file Creative Commons License