GENERAL INFO

Title: 000013460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -840.321345289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2629 0.9245 0.5126 1.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7142 -114.0858 -107.3525 -2.1566 -3.3969 4.4504

JOB |

Energies

Energy Value Units
SCF Done: -840.321333849 Eh
Zero-point correction 0.296988 Eh
Thermal correction to Energy 0.314074 Eh
Thermal correction to Enthalpy 0.315018 Eh
Thermal correction to Gibbs Free Energy 0.250888 Eh
Sum of electronic and zero-point Energies -840.024346 Eh
Sum of electronic and thermal Energies -840.007260 Eh
Sum of electronic and thermal Enthalpies -840.006316 Eh
Sum of electronic and thermal Free Energies -840.070445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 -0.9000 0.2915 1.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3998 -111.6993 -109.1252 -2.8629 2.2972 -5.7819

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