GENERAL INFO

Title: 000133988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 1 O 2 P 1
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: -1046.85501249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3891 -2.1318 -0.7376 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5248 -113.1251 -102.7414 8.9972 1.0619 -3.1242

JOB |

Energies

Energy Value Units
SCF Done: -1046.85498132 Eh
Zero-point correction 0.197973 Eh
Thermal correction to Energy 0.212040 Eh
Thermal correction to Enthalpy 0.212984 Eh
Thermal correction to Gibbs Free Energy 0.155770 Eh
Sum of electronic and zero-point Energies -1046.657008 Eh
Sum of electronic and thermal Energies -1046.642941 Eh
Sum of electronic and thermal Enthalpies -1046.641997 Eh
Sum of electronic and thermal Free Energies -1046.699211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3931 -2.2067 -0.4371 4.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7986 -113.6446 -102.1197 9.1157 -0.0376 -1.6672

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