GENERAL INFO

Title: 000022494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 2
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: -841.259052092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4929 -3.6350 1.3552 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1493 -114.5905 -113.6239 15.4908 -8.2499 -0.3793

JOB |

Energies

Energy Value Units
SCF Done: -841.259084493 Eh
Zero-point correction 0.304989 Eh
Thermal correction to Energy 0.321713 Eh
Thermal correction to Enthalpy 0.322657 Eh
Thermal correction to Gibbs Free Energy 0.259122 Eh
Sum of electronic and zero-point Energies -840.954096 Eh
Sum of electronic and thermal Energies -840.937372 Eh
Sum of electronic and thermal Enthalpies -840.936428 Eh
Sum of electronic and thermal Free Energies -840.999962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4619 3.7190 1.1715 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4079 -114.6949 -113.6354 15.9962 7.8365 0.3535

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