GENERAL INFO

Title: 000162133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.625491567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0559 -3.5850 -0.0352 3.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0175 -94.9150 -119.5529 0.7690 0.6566 0.8971

JOB |

Energies

Energy Value Units
SCF Done: -858.625480461 Eh
Zero-point correction 0.310128 Eh
Thermal correction to Energy 0.328849 Eh
Thermal correction to Enthalpy 0.329793 Eh
Thermal correction to Gibbs Free Energy 0.263167 Eh
Sum of electronic and zero-point Energies -858.315353 Eh
Sum of electronic and thermal Energies -858.296632 Eh
Sum of electronic and thermal Enthalpies -858.295687 Eh
Sum of electronic and thermal Free Energies -858.362314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2052 0.0052 3.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0253 -95.4240 -119.5901 0.0005 -0.0015 -0.0037

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