GENERAL INFO

Title: 000023180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -558.546913486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5407 -0.2480 -1.0668 2.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2537 -74.9213 -79.5611 -3.1077 3.1954 1.2157

JOB |

Energies

Energy Value Units
SCF Done: -558.546915446 Eh
Zero-point correction 0.256568 Eh
Thermal correction to Energy 0.270705 Eh
Thermal correction to Enthalpy 0.271649 Eh
Thermal correction to Gibbs Free Energy 0.214052 Eh
Sum of electronic and zero-point Energies -558.290348 Eh
Sum of electronic and thermal Energies -558.276211 Eh
Sum of electronic and thermal Enthalpies -558.275266 Eh
Sum of electronic and thermal Free Energies -558.332863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7313 -0.2290 -0.3768 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6070 -74.0901 -80.9366 -2.3410 2.2907 -0.7287

Report data Creative Commons License
This HTML file Creative Commons License