GENERAL INFO

Title: 000011051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -804.125578215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0798 0.3015 1.0875 1.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8571 -100.9020 -113.3865 -9.2564 -3.2717 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -804.125580890 Eh
Zero-point correction 0.305957 Eh
Thermal correction to Energy 0.322216 Eh
Thermal correction to Enthalpy 0.323160 Eh
Thermal correction to Gibbs Free Energy 0.262967 Eh
Sum of electronic and zero-point Energies -803.819623 Eh
Sum of electronic and thermal Energies -803.803365 Eh
Sum of electronic and thermal Enthalpies -803.802421 Eh
Sum of electronic and thermal Free Energies -803.862614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1101 0.2710 1.0932 1.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2317 -100.8460 -113.1799 -9.2575 -4.2953 1.7952

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