GENERAL INFO

Title: 000017733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -783.619635210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6513 -4.8055 0.0105 5.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4856 -93.2271 -109.7214 -13.1743 0.0496 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -783.619633617 Eh
Zero-point correction 0.241866 Eh
Thermal correction to Energy 0.256383 Eh
Thermal correction to Enthalpy 0.257327 Eh
Thermal correction to Gibbs Free Energy 0.200447 Eh
Sum of electronic and zero-point Energies -783.377768 Eh
Sum of electronic and thermal Energies -783.363251 Eh
Sum of electronic and thermal Enthalpies -783.362307 Eh
Sum of electronic and thermal Free Energies -783.419186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5988 4.8232 0.0098 5.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7316 -93.7205 -109.7213 -12.5478 -0.0487 -0.0055

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