GENERAL INFO

Title: 000013457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -786.148504129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6756 3.3009 -0.8851 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0836 -108.1092 -105.4019 6.9167 5.2001 6.8155

JOB |

Energies

Energy Value Units
SCF Done: -786.148512695 Eh
Zero-point correction 0.299631 Eh
Thermal correction to Energy 0.317020 Eh
Thermal correction to Enthalpy 0.317964 Eh
Thermal correction to Gibbs Free Energy 0.253691 Eh
Sum of electronic and zero-point Energies -785.848882 Eh
Sum of electronic and thermal Energies -785.831493 Eh
Sum of electronic and thermal Enthalpies -785.830549 Eh
Sum of electronic and thermal Free Energies -785.894821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3320 -3.2980 -1.3548 3.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1272 -112.6553 -101.7666 -1.1105 -4.6983 0.9421

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