GENERAL INFO

Title: 000142127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -598.057786791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3768 0.2296 -2.4235 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3154 -76.9193 -89.8847 -2.2915 0.2003 0.4124

JOB |

Energies

Energy Value Units
SCF Done: -598.057742372 Eh
Zero-point correction 0.298459 Eh
Thermal correction to Energy 0.315442 Eh
Thermal correction to Enthalpy 0.316386 Eh
Thermal correction to Gibbs Free Energy 0.252396 Eh
Sum of electronic and zero-point Energies -597.759284 Eh
Sum of electronic and thermal Energies -597.742301 Eh
Sum of electronic and thermal Enthalpies -597.741356 Eh
Sum of electronic and thermal Free Energies -597.805346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3293 -0.0523 2.4405 2.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5411 -76.7238 -90.1633 2.5374 -0.7213 -0.6426

Report data Creative Commons License
This HTML file Creative Commons License