GENERAL INFO

Title: 000039548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -871.312167994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 -0.8239 -0.3386 0.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8267 -130.4487 -128.2751 -1.9274 2.2399 -0.4867

JOB |

Energies

Energy Value Units
SCF Done: -871.311928817 Eh
Zero-point correction 0.459242 Eh
Thermal correction to Energy 0.480754 Eh
Thermal correction to Enthalpy 0.481698 Eh
Thermal correction to Gibbs Free Energy 0.408311 Eh
Sum of electronic and zero-point Energies -870.852687 Eh
Sum of electronic and thermal Energies -870.831175 Eh
Sum of electronic and thermal Enthalpies -870.830230 Eh
Sum of electronic and thermal Free Energies -870.903618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4629 -0.8863 -0.0240 1.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0624 -130.4446 -127.9859 -0.9983 3.1055 0.2439

Report data Creative Commons License
This HTML file Creative Commons License