GENERAL INFO

Title: 000095936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 2
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: -938.204621846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5453 0.8544 0.2914 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6145 -123.2576 -129.9895 -16.0586 -0.9826 4.4654

JOB |

Energies

Energy Value Units
SCF Done: -938.204677467 Eh
Zero-point correction 0.312812 Eh
Thermal correction to Energy 0.330131 Eh
Thermal correction to Enthalpy 0.331076 Eh
Thermal correction to Gibbs Free Energy 0.267710 Eh
Sum of electronic and zero-point Energies -937.891865 Eh
Sum of electronic and thermal Energies -937.874546 Eh
Sum of electronic and thermal Enthalpies -937.873602 Eh
Sum of electronic and thermal Free Energies -937.936967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5452 -0.8246 0.3734 3.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2400 -121.9579 -130.7311 -16.6949 -1.7173 -2.8196

Report data Creative Commons License
This HTML file Creative Commons License