GENERAL INFO

Title: 000027007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -879.319250061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6643 1.9299 -1.6310 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2433 -116.8096 -127.0136 -1.1696 5.3543 10.6450

JOB |

Energies

Energy Value Units
SCF Done: -879.319244443 Eh
Zero-point correction 0.309740 Eh
Thermal correction to Energy 0.327675 Eh
Thermal correction to Enthalpy 0.328619 Eh
Thermal correction to Gibbs Free Energy 0.262279 Eh
Sum of electronic and zero-point Energies -879.009505 Eh
Sum of electronic and thermal Energies -878.991569 Eh
Sum of electronic and thermal Enthalpies -878.990625 Eh
Sum of electronic and thermal Free Energies -879.056965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6131 1.8311 -1.7600 2.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9230 -115.6687 -128.5973 -0.1686 4.5344 10.1228

Report data Creative Commons License
This HTML file Creative Commons License