GENERAL INFO

Title: 000097777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62473
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: -713.474433443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5812 2.4490 1.0422 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8159 -99.7576 -107.4618 0.6181 7.4438 8.6420

JOB |

Energies

Energy Value Units
SCF Done: -713.474340689 Eh
Zero-point correction 0.339285 Eh
Thermal correction to Energy 0.357135 Eh
Thermal correction to Enthalpy 0.358079 Eh
Thermal correction to Gibbs Free Energy 0.292432 Eh
Sum of electronic and zero-point Energies -713.135056 Eh
Sum of electronic and thermal Energies -713.117206 Eh
Sum of electronic and thermal Enthalpies -713.116262 Eh
Sum of electronic and thermal Free Energies -713.181909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5370 2.6325 0.5399 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0835 -96.7447 -110.6446 2.6195 7.2948 6.3072

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