GENERAL INFO

Title: 000064038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 1
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: -783.350053654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3677 -2.4238 -1.1754 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9662 -107.7877 -111.3080 9.0774 2.5704 -4.6073

JOB |

Energies

Energy Value Units
SCF Done: -783.350047815 Eh
Zero-point correction 0.309301 Eh
Thermal correction to Energy 0.327032 Eh
Thermal correction to Enthalpy 0.327976 Eh
Thermal correction to Gibbs Free Energy 0.262109 Eh
Sum of electronic and zero-point Energies -783.040747 Eh
Sum of electronic and thermal Energies -783.023016 Eh
Sum of electronic and thermal Enthalpies -783.022071 Eh
Sum of electronic and thermal Free Energies -783.087939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3002 2.3764 -1.3372 3.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1535 -106.8280 -112.0163 8.7159 -2.8789 4.3668

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