GENERAL INFO

Title: 000189721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -719.178445948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6845 -2.0966 -0.1321 2.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0479 -115.7573 -107.0354 10.5394 2.0513 -6.1852

JOB |

Energies

Energy Value Units
SCF Done: -719.178450131 Eh
Zero-point correction 0.436802 Eh
Thermal correction to Energy 0.458050 Eh
Thermal correction to Enthalpy 0.458994 Eh
Thermal correction to Gibbs Free Energy 0.384692 Eh
Sum of electronic and zero-point Energies -718.741648 Eh
Sum of electronic and thermal Energies -718.720400 Eh
Sum of electronic and thermal Enthalpies -718.719456 Eh
Sum of electronic and thermal Free Energies -718.793758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 -2.0943 -0.0843 2.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2761 -115.8572 -106.7587 10.7152 1.8583 -5.9706

Report data Creative Commons License
This HTML file Creative Commons License