GENERAL INFO

Title: 000095865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109269
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: -860.895352002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5766 7.2428 0.2429 7.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3282 -110.1263 -123.4045 21.5073 0.9231 0.7804

JOB |

Energies

Energy Value Units
SCF Done: -860.895351118 Eh
Zero-point correction 0.273945 Eh
Thermal correction to Energy 0.291321 Eh
Thermal correction to Enthalpy 0.292266 Eh
Thermal correction to Gibbs Free Energy 0.225346 Eh
Sum of electronic and zero-point Energies -860.621406 Eh
Sum of electronic and thermal Energies -860.604030 Eh
Sum of electronic and thermal Enthalpies -860.603085 Eh
Sum of electronic and thermal Free Energies -860.670006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5341 -7.2500 -0.0379 7.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9374 -110.9122 -123.4439 20.4846 0.1729 -0.0370

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