GENERAL INFO

Title: 000200003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -709.816305095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9674 0.8698 0.4196 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3288 -108.4131 -85.6639 7.3284 -2.9028 -0.6923

JOB |

Energies

Energy Value Units
SCF Done: -709.816352117 Eh
Zero-point correction 0.277103 Eh
Thermal correction to Energy 0.291008 Eh
Thermal correction to Enthalpy 0.291952 Eh
Thermal correction to Gibbs Free Energy 0.236119 Eh
Sum of electronic and zero-point Energies -709.539249 Eh
Sum of electronic and thermal Energies -709.525344 Eh
Sum of electronic and thermal Enthalpies -709.524400 Eh
Sum of electronic and thermal Free Energies -709.580233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9147 -1.0586 0.1355 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2475 -104.0698 -88.5299 -6.5089 5.6354 7.6983

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