GENERAL INFO

Title: 000189030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 3 O 3
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: -1084.95386772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6512 -6.0559 1.7970 9.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2486 -93.9510 -117.0068 34.0312 -10.0841 -10.6298

JOB |

Energies

Energy Value Units
SCF Done: -1084.95387601 Eh
Zero-point correction 0.326861 Eh
Thermal correction to Energy 0.349013 Eh
Thermal correction to Enthalpy 0.349957 Eh
Thermal correction to Gibbs Free Energy 0.270923 Eh
Sum of electronic and zero-point Energies -1084.627015 Eh
Sum of electronic and thermal Energies -1084.604863 Eh
Sum of electronic and thermal Enthalpies -1084.603919 Eh
Sum of electronic and thermal Free Energies -1084.682953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1686 -2.5256 -0.1628 9.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8582 -113.0190 -121.9959 21.1469 -0.2800 -2.0347

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