GENERAL INFO

Title: 000045404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.685336122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 0.6691 0.9367 1.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3822 -117.1918 -130.5701 -0.0528 -0.0057 1.2078

JOB |

Energies

Energy Value Units
SCF Done: -903.685338274 Eh
Zero-point correction 0.368847 Eh
Thermal correction to Energy 0.390455 Eh
Thermal correction to Enthalpy 0.391399 Eh
Thermal correction to Gibbs Free Energy 0.314333 Eh
Sum of electronic and zero-point Energies -903.316492 Eh
Sum of electronic and thermal Energies -903.294883 Eh
Sum of electronic and thermal Enthalpies -903.293939 Eh
Sum of electronic and thermal Free Energies -903.371005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -0.6366 0.9600 1.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3827 -117.2685 -130.4772 -0.0068 0.0173 -1.6774

Report data Creative Commons License
This HTML file Creative Commons License