GENERAL INFO

Title: 000111216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1014.50391320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2480 -1.0641 1.4457 5.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2876 -138.1976 -130.0771 7.5813 26.0118 1.8715

JOB |

Energies

Energy Value Units
SCF Done: -1014.50387926 Eh
Zero-point correction 0.332068 Eh
Thermal correction to Energy 0.354344 Eh
Thermal correction to Enthalpy 0.355288 Eh
Thermal correction to Gibbs Free Energy 0.277210 Eh
Sum of electronic and zero-point Energies -1014.171811 Eh
Sum of electronic and thermal Energies -1014.149536 Eh
Sum of electronic and thermal Enthalpies -1014.148591 Eh
Sum of electronic and thermal Free Energies -1014.226670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2488 0.7016 1.6497 5.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8097 -130.7440 -138.5100 26.4635 5.3191 2.4595

Report data Creative Commons License
This HTML file Creative Commons License