GENERAL INFO

Title: 000135338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -805.311840057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8009 -1.7033 -1.9492 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5563 -103.3808 -113.4660 -1.6699 -5.3826 -0.6238

JOB |

Energies

Energy Value Units
SCF Done: -805.311808343 Eh
Zero-point correction 0.324830 Eh
Thermal correction to Energy 0.343547 Eh
Thermal correction to Enthalpy 0.344491 Eh
Thermal correction to Gibbs Free Energy 0.275832 Eh
Sum of electronic and zero-point Energies -804.986978 Eh
Sum of electronic and thermal Energies -804.968261 Eh
Sum of electronic and thermal Enthalpies -804.967317 Eh
Sum of electronic and thermal Free Energies -805.035977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5025 2.0058 -1.9134 3.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0009 -102.7003 -113.9926 -0.8345 4.5525 -0.9711

Report data Creative Commons License
This HTML file Creative Commons License