GENERAL INFO

Title: 000162972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 1 O 3 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: -1200.45383089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3313 1.7232 2.8346 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0212 -104.4967 -118.8521 -3.9076 1.4091 -1.5505

JOB |

Energies

Energy Value Units
SCF Done: -1200.45383934 Eh
Zero-point correction 0.254487 Eh
Thermal correction to Energy 0.274144 Eh
Thermal correction to Enthalpy 0.275088 Eh
Thermal correction to Gibbs Free Energy 0.202638 Eh
Sum of electronic and zero-point Energies -1200.199353 Eh
Sum of electronic and thermal Energies -1200.179695 Eh
Sum of electronic and thermal Enthalpies -1200.178751 Eh
Sum of electronic and thermal Free Energies -1200.251201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7138 -0.3074 -2.4311 7.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2686 -105.6741 -118.8050 -9.8245 -3.0447 -2.2758

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