GENERAL INFO

Title: 000100673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -689.999829899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1895 2.3915 -2.0739 3.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5079 -97.3975 -98.6223 6.2779 -1.6569 1.6760

JOB |

Energies

Energy Value Units
SCF Done: -689.999780347 Eh
Zero-point correction 0.289498 Eh
Thermal correction to Energy 0.304225 Eh
Thermal correction to Enthalpy 0.305170 Eh
Thermal correction to Gibbs Free Energy 0.245641 Eh
Sum of electronic and zero-point Energies -689.710282 Eh
Sum of electronic and thermal Energies -689.695555 Eh
Sum of electronic and thermal Enthalpies -689.694611 Eh
Sum of electronic and thermal Free Energies -689.754140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1324 2.6639 -1.7481 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7552 -98.1438 -98.1258 6.7173 -0.8805 1.8664

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