GENERAL INFO

Title: 000272981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.072199517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 -2.6789 -0.3484 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4047 -100.4694 -105.5009 4.3694 -0.7607 3.5532

JOB |

Energies

Energy Value Units
SCF Done: -786.072202979 Eh
Zero-point correction 0.294927 Eh
Thermal correction to Energy 0.313823 Eh
Thermal correction to Enthalpy 0.314767 Eh
Thermal correction to Gibbs Free Energy 0.247890 Eh
Sum of electronic and zero-point Energies -785.777276 Eh
Sum of electronic and thermal Energies -785.758380 Eh
Sum of electronic and thermal Enthalpies -785.757436 Eh
Sum of electronic and thermal Free Energies -785.824313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5085 2.4381 1.0776 2.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2954 -98.5118 -106.8131 4.3580 3.9821 1.1255

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