GENERAL INFO

Title: 000077873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53545
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: -639.484439362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6445 -3.0746 1.5635 3.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6219 -99.7584 -94.4739 -21.4936 10.1226 1.3883

JOB |

Energies

Energy Value Units
SCF Done: -639.484360182 Eh
Zero-point correction 0.356069 Eh
Thermal correction to Energy 0.374975 Eh
Thermal correction to Enthalpy 0.375919 Eh
Thermal correction to Gibbs Free Energy 0.304560 Eh
Sum of electronic and zero-point Energies -639.128291 Eh
Sum of electronic and thermal Energies -639.109386 Eh
Sum of electronic and thermal Enthalpies -639.108441 Eh
Sum of electronic and thermal Free Energies -639.179800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6525 -3.3662 0.7343 3.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5525 -100.0580 -93.9273 -24.1721 4.3030 -0.5652

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