GENERAL INFO

Title: 000091907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 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: -639.504668919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2910 0.1812 3.2578 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7985 -94.7500 -98.5601 1.3525 4.9963 -0.1510

JOB |

Energies

Energy Value Units
SCF Done: -639.504496277 Eh
Zero-point correction 0.360152 Eh
Thermal correction to Energy 0.377588 Eh
Thermal correction to Enthalpy 0.378533 Eh
Thermal correction to Gibbs Free Energy 0.313104 Eh
Sum of electronic and zero-point Energies -639.144345 Eh
Sum of electronic and thermal Energies -639.126908 Eh
Sum of electronic and thermal Enthalpies -639.125964 Eh
Sum of electronic and thermal Free Energies -639.191392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1497 0.7622 3.2266 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4127 -94.4935 -97.8478 2.8173 5.2368 -0.2749

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