GENERAL INFO

Title: 000019739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.211115059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9849 1.7320 -0.0213 6.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9733 -95.5298 -111.7799 -1.8997 -7.1240 -3.7173

JOB |

Energies

Energy Value Units
SCF Done: -786.211134369 Eh
Zero-point correction 0.299321 Eh
Thermal correction to Energy 0.317745 Eh
Thermal correction to Enthalpy 0.318689 Eh
Thermal correction to Gibbs Free Energy 0.251975 Eh
Sum of electronic and zero-point Energies -785.911814 Eh
Sum of electronic and thermal Energies -785.893389 Eh
Sum of electronic and thermal Enthalpies -785.892445 Eh
Sum of electronic and thermal Free Energies -785.959160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8171 -2.0899 -0.7819 6.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2185 -101.0200 -105.0718 -5.1003 5.7650 8.3745

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