GENERAL INFO

Title: 000259166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.175323617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5661 -1.0636 -0.9976 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4480 -121.8774 -123.9066 7.5448 -8.7281 -4.8632

JOB |

Energies

Energy Value Units
SCF Done: -938.175268861 Eh
Zero-point correction 0.310652 Eh
Thermal correction to Energy 0.328516 Eh
Thermal correction to Enthalpy 0.329460 Eh
Thermal correction to Gibbs Free Energy 0.263103 Eh
Sum of electronic and zero-point Energies -937.864617 Eh
Sum of electronic and thermal Energies -937.846753 Eh
Sum of electronic and thermal Enthalpies -937.845809 Eh
Sum of electronic and thermal Free Energies -937.912166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5538 1.0715 -0.9957 1.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1416 -122.6003 -124.5112 7.1250 8.3385 4.3252

Report data Creative Commons License
This HTML file Creative Commons License