GENERAL INFO

Title: 000186360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -860.825816549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 -5.5273 -0.1978 5.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7845 -116.9743 -123.4384 -11.6030 2.5162 -0.3851

JOB |

Energies

Energy Value Units
SCF Done: -860.825807622 Eh
Zero-point correction 0.274251 Eh
Thermal correction to Energy 0.290803 Eh
Thermal correction to Enthalpy 0.291747 Eh
Thermal correction to Gibbs Free Energy 0.230555 Eh
Sum of electronic and zero-point Energies -860.551557 Eh
Sum of electronic and thermal Energies -860.535005 Eh
Sum of electronic and thermal Enthalpies -860.534061 Eh
Sum of electronic and thermal Free Energies -860.595252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 5.5307 0.0082 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6237 -117.1288 -123.4868 -10.8469 -2.5222 0.3813

Report data Creative Commons License
This HTML file Creative Commons License