GENERAL INFO

Title: 000057086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.884249872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 -1.5792 -0.5388 1.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9887 -132.2438 -123.5402 -2.5930 -3.1019 -3.9913

JOB |

Energies

Energy Value Units
SCF Done: -904.884277533 Eh
Zero-point correction 0.394509 Eh
Thermal correction to Energy 0.414653 Eh
Thermal correction to Enthalpy 0.415597 Eh
Thermal correction to Gibbs Free Energy 0.344545 Eh
Sum of electronic and zero-point Energies -904.489768 Eh
Sum of electronic and thermal Energies -904.469625 Eh
Sum of electronic and thermal Enthalpies -904.468680 Eh
Sum of electronic and thermal Free Energies -904.539732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 1.5322 0.6620 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0725 -131.4858 -124.2092 2.8059 3.4910 -4.5900

Report data Creative Commons License
This HTML file Creative Commons License