GENERAL INFO

Title: 000099766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63276
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: -1068.53759828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7836 -2.1500 0.4918 7.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4247 -133.4005 -132.0158 -6.0504 6.6130 -0.1294

JOB |

Energies

Energy Value Units
SCF Done: -1068.53757897 Eh
Zero-point correction 0.327841 Eh
Thermal correction to Energy 0.348633 Eh
Thermal correction to Enthalpy 0.349577 Eh
Thermal correction to Gibbs Free Energy 0.278286 Eh
Sum of electronic and zero-point Energies -1068.209738 Eh
Sum of electronic and thermal Energies -1068.188946 Eh
Sum of electronic and thermal Enthalpies -1068.188002 Eh
Sum of electronic and thermal Free Energies -1068.259293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8446 1.5410 1.2819 7.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9689 -131.7203 -132.6027 4.2310 1.8869 -1.1400

Report data Creative Commons License
This HTML file Creative Commons License