GENERAL INFO

Title: 000153354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -839.110667828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6703 4.0905 0.8121 4.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3919 -116.0665 -107.6546 -3.3386 1.4893 -7.3026

JOB |

Energies

Energy Value Units
SCF Done: -839.110660055 Eh
Zero-point correction 0.274538 Eh
Thermal correction to Energy 0.290993 Eh
Thermal correction to Enthalpy 0.291937 Eh
Thermal correction to Gibbs Free Energy 0.231269 Eh
Sum of electronic and zero-point Energies -838.836122 Eh
Sum of electronic and thermal Energies -838.819667 Eh
Sum of electronic and thermal Enthalpies -838.818723 Eh
Sum of electronic and thermal Free Energies -838.879391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5692 4.0686 0.9817 4.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5554 -115.6706 -108.3114 -4.4337 0.8900 -7.7325

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