GENERAL INFO

Title: 000118897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -751.457921720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 -1.2303 0.0766 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9813 -93.1580 -105.8801 -10.2776 3.9519 -3.9418

JOB |

Energies

Energy Value Units
SCF Done: -751.457849743 Eh
Zero-point correction 0.344452 Eh
Thermal correction to Energy 0.364101 Eh
Thermal correction to Enthalpy 0.365045 Eh
Thermal correction to Gibbs Free Energy 0.296121 Eh
Sum of electronic and zero-point Energies -751.113398 Eh
Sum of electronic and thermal Energies -751.093749 Eh
Sum of electronic and thermal Enthalpies -751.092805 Eh
Sum of electronic and thermal Free Energies -751.161729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 1.3049 0.1036 1.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7340 -94.4494 -107.0430 11.1626 -1.4654 -0.2762

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