GENERAL INFO

Title: 000248990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.350326583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0490 1.2042 0.6789 6.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6463 -106.9804 -97.2134 -9.6082 0.3680 -1.6491

JOB |

Energies

Energy Value Units
SCF Done: -819.350344411 Eh
Zero-point correction 0.216298 Eh
Thermal correction to Energy 0.231087 Eh
Thermal correction to Enthalpy 0.232031 Eh
Thermal correction to Gibbs Free Energy 0.171871 Eh
Sum of electronic and zero-point Energies -819.134046 Eh
Sum of electronic and thermal Energies -819.119257 Eh
Sum of electronic and thermal Enthalpies -819.118313 Eh
Sum of electronic and thermal Free Energies -819.178474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0298 -1.4175 -0.3662 6.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0390 -106.9129 -97.1207 8.9223 -3.2596 1.1343

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