GENERAL INFO

Title: 000288840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.054939784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6333 -0.1941 0.7249 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7967 -89.4139 -101.6697 -3.1553 -7.2057 -3.3299

JOB |

Energies

Energy Value Units
SCF Done: -765.054968807 Eh
Zero-point correction 0.290246 Eh
Thermal correction to Energy 0.305875 Eh
Thermal correction to Enthalpy 0.306819 Eh
Thermal correction to Gibbs Free Energy 0.246501 Eh
Sum of electronic and zero-point Energies -764.764722 Eh
Sum of electronic and thermal Energies -764.749094 Eh
Sum of electronic and thermal Enthalpies -764.748150 Eh
Sum of electronic and thermal Free Energies -764.808468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6521 -0.1202 -0.6971 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1930 -90.5754 -99.9016 4.0858 -6.5857 4.8399

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