GENERAL INFO

Title: 000064200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -731.641872357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9813 -2.9544 -2.7101 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7647 -103.2912 -105.7085 -6.1002 -6.1590 -2.4136

JOB |

Energies

Energy Value Units
SCF Done: -731.642110870 Eh
Zero-point correction 0.363270 Eh
Thermal correction to Energy 0.379266 Eh
Thermal correction to Enthalpy 0.380210 Eh
Thermal correction to Gibbs Free Energy 0.320199 Eh
Sum of electronic and zero-point Energies -731.278840 Eh
Sum of electronic and thermal Energies -731.262845 Eh
Sum of electronic and thermal Enthalpies -731.261901 Eh
Sum of electronic and thermal Free Energies -731.321912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9166 -2.7122 -2.9732 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3413 -102.6994 -106.6281 -5.2546 -6.2970 -2.2971

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