GENERAL INFO

Title: 000017709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -706.270600273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7307 0.6134 -0.2607 4.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5282 -86.8555 -89.6602 -7.9428 0.5287 -5.9754

JOB |

Energies

Energy Value Units
SCF Done: -706.270612534 Eh
Zero-point correction 0.208003 Eh
Thermal correction to Energy 0.221248 Eh
Thermal correction to Enthalpy 0.222193 Eh
Thermal correction to Gibbs Free Energy 0.166455 Eh
Sum of electronic and zero-point Energies -706.062610 Eh
Sum of electronic and thermal Energies -706.049364 Eh
Sum of electronic and thermal Enthalpies -706.048420 Eh
Sum of electronic and thermal Free Energies -706.104158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7403 0.5698 -0.1747 4.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0880 -83.2147 -93.1767 6.9342 -2.4155 4.2269

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