GENERAL INFO

Title: 000071737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -766.122938028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9841 -1.0210 0.4311 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6378 -92.5184 -109.6337 -8.8030 -1.8704 4.7636

JOB |

Energies

Energy Value Units
SCF Done: -766.122913440 Eh
Zero-point correction 0.297144 Eh
Thermal correction to Energy 0.315281 Eh
Thermal correction to Enthalpy 0.316226 Eh
Thermal correction to Gibbs Free Energy 0.250845 Eh
Sum of electronic and zero-point Energies -765.825770 Eh
Sum of electronic and thermal Energies -765.807632 Eh
Sum of electronic and thermal Enthalpies -765.806688 Eh
Sum of electronic and thermal Free Energies -765.872068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9882 -0.9717 0.5075 3.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1852 -91.8305 -110.8116 -9.5298 -0.1840 -0.0110

Report data Creative Commons License
This HTML file Creative Commons License