GENERAL INFO

Title: 000187467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111587
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: -934.796711604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4153 -0.9972 -0.4023 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7540 -114.3432 -126.1288 7.1770 -4.5561 -6.0347

JOB |

Energies

Energy Value Units
SCF Done: -934.796666809 Eh
Zero-point correction 0.259011 Eh
Thermal correction to Energy 0.274777 Eh
Thermal correction to Enthalpy 0.275721 Eh
Thermal correction to Gibbs Free Energy 0.216325 Eh
Sum of electronic and zero-point Energies -934.537655 Eh
Sum of electronic and thermal Energies -934.521890 Eh
Sum of electronic and thermal Enthalpies -934.520946 Eh
Sum of electronic and thermal Free Energies -934.580342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4616 -0.8955 -0.4680 1.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2884 -113.3197 -126.2497 8.0442 -4.4689 -6.2319

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