GENERAL INFO

Title: 000186179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -859.654745942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3242 2.3771 -2.0753 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0115 -110.1316 -116.9736 3.5766 0.0416 2.0273

JOB |

Energies

Energy Value Units
SCF Done: -859.654737603 Eh
Zero-point correction 0.252748 Eh
Thermal correction to Energy 0.268954 Eh
Thermal correction to Enthalpy 0.269898 Eh
Thermal correction to Gibbs Free Energy 0.207528 Eh
Sum of electronic and zero-point Energies -859.401990 Eh
Sum of electronic and thermal Energies -859.385784 Eh
Sum of electronic and thermal Enthalpies -859.384840 Eh
Sum of electronic and thermal Free Energies -859.447210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3490 -2.2149 2.2329 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8128 -109.8421 -117.5149 -3.2923 0.6812 1.4719

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