GENERAL INFO

Title: 000058577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 1
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: -768.469265349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2849 -1.4036 1.2628 1.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0291 -105.5412 -114.0798 -10.4698 4.4528 1.6468

JOB |

Energies

Energy Value Units
SCF Done: -768.469217020 Eh
Zero-point correction 0.340605 Eh
Thermal correction to Energy 0.359794 Eh
Thermal correction to Enthalpy 0.360738 Eh
Thermal correction to Gibbs Free Energy 0.292194 Eh
Sum of electronic and zero-point Energies -768.128612 Eh
Sum of electronic and thermal Energies -768.109423 Eh
Sum of electronic and thermal Enthalpies -768.108479 Eh
Sum of electronic and thermal Free Energies -768.177024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3768 1.5139 -1.1010 1.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1108 -105.1431 -113.6113 11.0804 -3.6976 2.2262

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