GENERAL INFO

Title: 000059663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37578
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: -840.318702758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8508 -0.0688 0.0698 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9885 -115.6179 -109.3228 1.1458 -5.5625 -3.5493

JOB |

Energies

Energy Value Units
SCF Done: -840.318748201 Eh
Zero-point correction 0.297582 Eh
Thermal correction to Energy 0.314364 Eh
Thermal correction to Enthalpy 0.315308 Eh
Thermal correction to Gibbs Free Energy 0.253301 Eh
Sum of electronic and zero-point Energies -840.021167 Eh
Sum of electronic and thermal Energies -840.004384 Eh
Sum of electronic and thermal Enthalpies -840.003440 Eh
Sum of electronic and thermal Free Energies -840.065447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8492 -0.0721 -0.1136 1.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5786 -113.4917 -111.1281 -2.3235 -5.2215 4.6889

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