GENERAL INFO

Title: 000022469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 3
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: -936.019820519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7433 3.7630 -0.5523 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7907 -115.1678 -128.8977 14.3036 -4.9214 -6.0215

JOB |

Energies

Energy Value Units
SCF Done: -936.019822414 Eh
Zero-point correction 0.276508 Eh
Thermal correction to Energy 0.295454 Eh
Thermal correction to Enthalpy 0.296398 Eh
Thermal correction to Gibbs Free Energy 0.226766 Eh
Sum of electronic and zero-point Energies -935.743315 Eh
Sum of electronic and thermal Energies -935.724368 Eh
Sum of electronic and thermal Enthalpies -935.723424 Eh
Sum of electronic and thermal Free Energies -935.793057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 -3.7891 -0.5253 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8520 -114.5275 -128.9728 13.9020 4.5359 6.0682

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