GENERAL INFO

Title: 000017297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1084.70873629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1735 1.0792 -1.8431 2.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3423 -117.6220 -144.6485 2.1730 4.0123 3.9486

JOB |

Energies

Energy Value Units
SCF Done: -1084.70877335 Eh
Zero-point correction 0.317609 Eh
Thermal correction to Energy 0.339175 Eh
Thermal correction to Enthalpy 0.340119 Eh
Thermal correction to Gibbs Free Energy 0.264775 Eh
Sum of electronic and zero-point Energies -1084.391164 Eh
Sum of electronic and thermal Energies -1084.369598 Eh
Sum of electronic and thermal Enthalpies -1084.368654 Eh
Sum of electronic and thermal Free Energies -1084.443998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0925 1.1224 1.8673 2.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2801 -117.4764 -144.9232 -1.2843 3.4883 -3.9375

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