GENERAL INFO

Title: 000045376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -867.787771203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8347 1.0582 0.9286 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5503 -120.4781 -117.9332 4.0411 -0.8913 1.0792

JOB |

Energies

Energy Value Units
SCF Done: -867.787724928 Eh
Zero-point correction 0.390703 Eh
Thermal correction to Energy 0.412135 Eh
Thermal correction to Enthalpy 0.413079 Eh
Thermal correction to Gibbs Free Energy 0.337895 Eh
Sum of electronic and zero-point Energies -867.397022 Eh
Sum of electronic and thermal Energies -867.375590 Eh
Sum of electronic and thermal Enthalpies -867.374645 Eh
Sum of electronic and thermal Free Energies -867.449830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5606 1.2658 0.8734 1.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9370 -122.1827 -118.1389 3.8259 -0.6081 1.3624

Report data Creative Commons License
This HTML file Creative Commons License