GENERAL INFO

Title: 000048370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1122.69264051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9692 5.4757 2.3039 7.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9153 -138.2354 -138.0263 -3.9041 -5.8101 7.6395

JOB |

Energies

Energy Value Units
SCF Done: -1122.69264050 Eh
Zero-point correction 0.321277 Eh
Thermal correction to Energy 0.343907 Eh
Thermal correction to Enthalpy 0.344852 Eh
Thermal correction to Gibbs Free Energy 0.266673 Eh
Sum of electronic and zero-point Energies -1122.371363 Eh
Sum of electronic and thermal Energies -1122.348733 Eh
Sum of electronic and thermal Enthalpies -1122.347789 Eh
Sum of electronic and thermal Free Energies -1122.425968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3750 5.5039 -0.8905 7.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9056 -129.2577 -145.8427 -6.2494 -0.0995 2.6979

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