GENERAL INFO

Title: 000176610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106716
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: -860.901966451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7228 0.4798 -3.8334 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3411 -104.9987 -121.5231 2.9029 4.0252 -12.0260

JOB |

Energies

Energy Value Units
SCF Done: -860.901953391 Eh
Zero-point correction 0.274379 Eh
Thermal correction to Energy 0.292383 Eh
Thermal correction to Enthalpy 0.293327 Eh
Thermal correction to Gibbs Free Energy 0.224703 Eh
Sum of electronic and zero-point Energies -860.627575 Eh
Sum of electronic and thermal Energies -860.609570 Eh
Sum of electronic and thermal Enthalpies -860.608626 Eh
Sum of electronic and thermal Free Energies -860.677251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6226 0.9072 -3.7995 4.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8651 -102.2254 -124.1219 1.0790 2.1053 -9.0806

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