GENERAL INFO

Title: 000181817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -858.736504086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5615 -0.1439 2.5007 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8230 -109.3030 -110.2158 4.1991 3.1514 8.8243

JOB |

Energies

Energy Value Units
SCF Done: -858.736546325 Eh
Zero-point correction 0.247082 Eh
Thermal correction to Energy 0.262991 Eh
Thermal correction to Enthalpy 0.263935 Eh
Thermal correction to Gibbs Free Energy 0.201813 Eh
Sum of electronic and zero-point Energies -858.489464 Eh
Sum of electronic and thermal Energies -858.473555 Eh
Sum of electronic and thermal Enthalpies -858.472611 Eh
Sum of electronic and thermal Free Energies -858.534733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3430 -2.3292 -1.2172 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6398 -103.5680 -115.7148 -3.5128 3.3582 -5.1321

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