GENERAL INFO

Title: 000183515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -1068.55953273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5037 -1.9505 0.7912 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5344 -130.2698 -141.5962 9.0643 -7.0021 1.3030

JOB |

Energies

Energy Value Units
SCF Done: -1068.55950641 Eh
Zero-point correction 0.331080 Eh
Thermal correction to Energy 0.350931 Eh
Thermal correction to Enthalpy 0.351875 Eh
Thermal correction to Gibbs Free Energy 0.283907 Eh
Sum of electronic and zero-point Energies -1068.228427 Eh
Sum of electronic and thermal Energies -1068.208575 Eh
Sum of electronic and thermal Enthalpies -1068.207631 Eh
Sum of electronic and thermal Free Energies -1068.275599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6178 1.8180 -0.7367 3.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5298 -131.2681 -141.6887 -8.3509 6.4321 2.0333

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