GENERAL INFO

Title: 000037201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1067.41615873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3537 -1.0417 0.2855 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6663 -125.5202 -154.2259 -2.0683 -1.5726 0.8683

JOB |

Energies

Energy Value Units
SCF Done: -1067.41616364 Eh
Zero-point correction 0.304678 Eh
Thermal correction to Energy 0.326017 Eh
Thermal correction to Enthalpy 0.326961 Eh
Thermal correction to Gibbs Free Energy 0.251491 Eh
Sum of electronic and zero-point Energies -1067.111485 Eh
Sum of electronic and thermal Energies -1067.090147 Eh
Sum of electronic and thermal Enthalpies -1067.089202 Eh
Sum of electronic and thermal Free Energies -1067.164673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3307 1.1243 0.1040 2.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0161 -125.9881 -153.9646 -1.3191 -0.9656 -2.9437

Report data Creative Commons License
This HTML file Creative Commons License