GENERAL INFO

Title: 000202458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -750.055899445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7487 1.2665 0.1043 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4893 -100.8237 -103.8915 -9.4076 -1.2890 4.2386

JOB |

Energies

Energy Value Units
SCF Done: -750.055887601 Eh
Zero-point correction 0.309661 Eh
Thermal correction to Energy 0.326993 Eh
Thermal correction to Enthalpy 0.327937 Eh
Thermal correction to Gibbs Free Energy 0.262092 Eh
Sum of electronic and zero-point Energies -749.746227 Eh
Sum of electronic and thermal Energies -749.728895 Eh
Sum of electronic and thermal Enthalpies -749.727951 Eh
Sum of electronic and thermal Free Energies -749.793795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7230 -1.2964 -0.1511 2.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5143 -100.2974 -104.1367 8.9283 1.2375 4.6674

Report data Creative Commons License
This HTML file Creative Commons License