GENERAL INFO

Title: 000044078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 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: -712.007568289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 -2.9377 0.0894 2.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9614 -104.7512 -102.5427 -3.8099 -1.5606 -1.0272

JOB |

Energies

Energy Value Units
SCF Done: -712.007515203 Eh
Zero-point correction 0.306491 Eh
Thermal correction to Energy 0.321749 Eh
Thermal correction to Enthalpy 0.322693 Eh
Thermal correction to Gibbs Free Energy 0.261584 Eh
Sum of electronic and zero-point Energies -711.701024 Eh
Sum of electronic and thermal Energies -711.685766 Eh
Sum of electronic and thermal Enthalpies -711.684822 Eh
Sum of electronic and thermal Free Energies -711.745931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 -2.9271 0.2691 2.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9485 -104.9741 -102.4557 -4.3535 -1.1053 -0.8934

Report data Creative Commons License
This HTML file Creative Commons License