GENERAL INFO

Title: 000155509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -712.218298287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0749 -1.5162 -1.7134 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5178 -98.0404 -99.4973 4.7892 3.1474 -2.5283

JOB |

Energies

Energy Value Units
SCF Done: -712.218300308 Eh
Zero-point correction 0.321145 Eh
Thermal correction to Energy 0.336779 Eh
Thermal correction to Enthalpy 0.337724 Eh
Thermal correction to Gibbs Free Energy 0.277156 Eh
Sum of electronic and zero-point Energies -711.897156 Eh
Sum of electronic and thermal Energies -711.881521 Eh
Sum of electronic and thermal Enthalpies -711.880577 Eh
Sum of electronic and thermal Free Energies -711.941144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0588 1.5832 1.6620 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5294 -98.3405 -99.3438 -4.8021 -3.1112 -2.6120

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