GENERAL INFO

Title: 000191510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -826.169661850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 -0.7105 0.0860 0.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6681 -112.2244 -111.8176 -1.2140 1.3403 -0.3331

JOB |

Energies

Energy Value Units
SCF Done: -826.169626650 Eh
Zero-point correction 0.324270 Eh
Thermal correction to Energy 0.340712 Eh
Thermal correction to Enthalpy 0.341656 Eh
Thermal correction to Gibbs Free Energy 0.278203 Eh
Sum of electronic and zero-point Energies -825.845357 Eh
Sum of electronic and thermal Energies -825.828915 Eh
Sum of electronic and thermal Enthalpies -825.827971 Eh
Sum of electronic and thermal Free Energies -825.891423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3486 0.6856 -0.1456 0.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5213 -112.2795 -111.7486 1.1107 -1.4695 -0.2512

Report data Creative Commons License
This HTML file Creative Commons License