GENERAL INFO

Title: 000041982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 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: -750.977326692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8526 0.4929 -1.3456 2.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3829 -106.5373 -108.3462 -6.8607 3.9395 5.3780

JOB |

Energies

Energy Value Units
SCF Done: -750.977323493 Eh
Zero-point correction 0.320129 Eh
Thermal correction to Energy 0.335503 Eh
Thermal correction to Enthalpy 0.336447 Eh
Thermal correction to Gibbs Free Energy 0.277317 Eh
Sum of electronic and zero-point Energies -750.657194 Eh
Sum of electronic and thermal Energies -750.641821 Eh
Sum of electronic and thermal Enthalpies -750.640876 Eh
Sum of electronic and thermal Free Energies -750.700006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9043 0.5322 1.2544 2.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0143 -106.8655 -107.2359 6.6207 3.2478 -5.0975

Report data Creative Commons License
This HTML file Creative Commons License