GENERAL INFO

Title: 000281698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7NO
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: -666.782621003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 -0.4870 -0.0009 0.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6311 -106.4683 -94.2249 17.0042 0.0017 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -666.782614935 Eh
Zero-point correction 0.165062 Eh
Thermal correction to Energy 0.176618 Eh
Thermal correction to Enthalpy 0.177562 Eh
Thermal correction to Gibbs Free Energy 0.127277 Eh
Sum of electronic and zero-point Energies -666.617553 Eh
Sum of electronic and thermal Energies -666.605997 Eh
Sum of electronic and thermal Enthalpies -666.605053 Eh
Sum of electronic and thermal Free Energies -666.655337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0612 -0.4845 0.0009 0.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9392 -108.1825 -94.2247 -15.0892 0.0015 0.0041

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