GENERAL INFO

Title: 000041891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27133
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: -766.115725399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3135 -0.1453 0.0184 4.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4074 -91.6021 -105.0545 -2.4795 -1.9802 6.0755

JOB |

Energies

Energy Value Units
SCF Done: -766.115719602 Eh
Zero-point correction 0.296774 Eh
Thermal correction to Energy 0.314903 Eh
Thermal correction to Enthalpy 0.315847 Eh
Thermal correction to Gibbs Free Energy 0.250840 Eh
Sum of electronic and zero-point Energies -765.818945 Eh
Sum of electronic and thermal Energies -765.800817 Eh
Sum of electronic and thermal Enthalpies -765.799872 Eh
Sum of electronic and thermal Free Energies -765.864880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3133 -0.0786 0.1197 4.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6274 -89.5420 -107.1889 2.3546 -2.3350 -2.4302

Report data Creative Commons License
This HTML file Creative Commons License