GENERAL INFO

Title: 000186331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -934.810414486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4698 -0.4164 -1.4432 5.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5529 -114.8356 -124.4904 -1.4504 5.4833 8.6169

JOB |

Energies

Energy Value Units
SCF Done: -934.810442811 Eh
Zero-point correction 0.258928 Eh
Thermal correction to Energy 0.274753 Eh
Thermal correction to Enthalpy 0.275697 Eh
Thermal correction to Gibbs Free Energy 0.216038 Eh
Sum of electronic and zero-point Energies -934.551515 Eh
Sum of electronic and thermal Energies -934.535690 Eh
Sum of electronic and thermal Enthalpies -934.534746 Eh
Sum of electronic and thermal Free Energies -934.594405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3954 -0.5006 -1.6767 5.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5414 -113.9933 -126.0202 -0.6532 5.2265 8.0082

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