GENERAL INFO

Title: 000029818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22184
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: -635.840703271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9706 -0.0774 1.2380 2.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3026 -91.2083 -90.1967 0.0099 0.3088 1.5795

JOB |

Energies

Energy Value Units
SCF Done: -635.840702506 Eh
Zero-point correction 0.290345 Eh
Thermal correction to Energy 0.305936 Eh
Thermal correction to Enthalpy 0.306880 Eh
Thermal correction to Gibbs Free Energy 0.247542 Eh
Sum of electronic and zero-point Energies -635.550358 Eh
Sum of electronic and thermal Energies -635.534767 Eh
Sum of electronic and thermal Enthalpies -635.533822 Eh
Sum of electronic and thermal Free Energies -635.593160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9615 -0.0608 1.2532 2.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2235 -91.2186 -90.2147 -0.1131 0.2346 1.5800

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