GENERAL INFO

Title: 000004595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -935.569297589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4166 -7.7229 -2.5908 10.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1860 -114.0400 -133.6907 -8.9381 7.1510 -0.5820

JOB |

Energies

Energy Value Units
SCF Done: -935.569313659 Eh
Zero-point correction 0.333443 Eh
Thermal correction to Energy 0.352913 Eh
Thermal correction to Enthalpy 0.353858 Eh
Thermal correction to Gibbs Free Energy 0.282896 Eh
Sum of electronic and zero-point Energies -935.235870 Eh
Sum of electronic and thermal Energies -935.216400 Eh
Sum of electronic and thermal Enthalpies -935.215456 Eh
Sum of electronic and thermal Free Energies -935.286417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4059 7.8000 -2.3777 10.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5504 -115.2945 -133.6347 -8.9618 -7.5732 1.1257

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