GENERAL INFO

Title: 000180700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 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: -1013.32586338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6728 0.7177 -0.8255 1.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1144 -103.7330 -136.8328 -9.9606 -1.8052 0.1902

JOB |

Energies

Energy Value Units
SCF Done: -1013.32588076 Eh
Zero-point correction 0.315178 Eh
Thermal correction to Energy 0.333376 Eh
Thermal correction to Enthalpy 0.334320 Eh
Thermal correction to Gibbs Free Energy 0.270583 Eh
Sum of electronic and zero-point Energies -1013.010703 Eh
Sum of electronic and thermal Energies -1012.992505 Eh
Sum of electronic and thermal Enthalpies -1012.991561 Eh
Sum of electronic and thermal Free Energies -1013.055298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6867 0.6764 0.8320 1.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8092 -104.0770 -136.7972 10.2460 -1.5620 0.5390

Report data Creative Commons License
This HTML file Creative Commons License