GENERAL INFO

Title: 000084922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -635.868242190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4901 -3.5792 -0.0239 3.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8647 -95.1284 -94.0918 -1.3416 -0.3702 -0.2094

JOB |

Energies

Energy Value Units
SCF Done: -635.868202300 Eh
Zero-point correction 0.289771 Eh
Thermal correction to Energy 0.305980 Eh
Thermal correction to Enthalpy 0.306924 Eh
Thermal correction to Gibbs Free Energy 0.245104 Eh
Sum of electronic and zero-point Energies -635.578432 Eh
Sum of electronic and thermal Energies -635.562223 Eh
Sum of electronic and thermal Enthalpies -635.561278 Eh
Sum of electronic and thermal Free Energies -635.623098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 -3.5982 0.1341 3.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9742 -94.1262 -94.0458 1.0934 -1.2958 0.6036

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