GENERAL INFO

Title: 000114460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.831892218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7089 -3.2144 -2.0700 9.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1391 -69.9473 -92.0900 -5.0572 -9.5240 -2.4642

JOB |

Energies

Energy Value Units
SCF Done: -751.831890855 Eh
Zero-point correction 0.358863 Eh
Thermal correction to Energy 0.378235 Eh
Thermal correction to Enthalpy 0.379179 Eh
Thermal correction to Gibbs Free Energy 0.312229 Eh
Sum of electronic and zero-point Energies -751.473028 Eh
Sum of electronic and thermal Energies -751.453656 Eh
Sum of electronic and thermal Enthalpies -751.452712 Eh
Sum of electronic and thermal Free Energies -751.519662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4657 -3.0650 -1.5151 9.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0757 -69.7105 -93.8661 -3.7123 -7.3022 -0.6882

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