GENERAL INFO

Title: 000087237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -713.417644460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8036 -2.5151 0.1072 6.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4281 -101.3980 -95.7514 18.0504 -1.0132 0.1523

JOB |

Energies

Energy Value Units
SCF Done: -713.417645035 Eh
Zero-point correction 0.337131 Eh
Thermal correction to Energy 0.357404 Eh
Thermal correction to Enthalpy 0.358349 Eh
Thermal correction to Gibbs Free Energy 0.283256 Eh
Sum of electronic and zero-point Energies -713.080514 Eh
Sum of electronic and thermal Energies -713.060241 Eh
Sum of electronic and thermal Enthalpies -713.059296 Eh
Sum of electronic and thermal Free Energies -713.134389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7954 -2.5352 0.0712 6.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9476 -101.6096 -95.7398 19.1453 -0.5689 0.0096

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