GENERAL INFO

Title: 000154754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97448
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: -938.181662490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1563 -2.6686 -0.2175 2.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0881 -117.3298 -138.7249 -3.6293 0.8706 5.8325

JOB |

Energies

Energy Value Units
SCF Done: -938.181649776 Eh
Zero-point correction 0.307768 Eh
Thermal correction to Energy 0.326968 Eh
Thermal correction to Enthalpy 0.327913 Eh
Thermal correction to Gibbs Free Energy 0.260721 Eh
Sum of electronic and zero-point Energies -937.873882 Eh
Sum of electronic and thermal Energies -937.854681 Eh
Sum of electronic and thermal Enthalpies -937.853737 Eh
Sum of electronic and thermal Free Energies -937.920928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 2.6632 0.2909 2.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1865 -117.7660 -138.3989 3.8758 -0.7694 6.3616

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