GENERAL INFO

Title: 000164312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 3 O 8 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: -1686.78871061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9041 -0.6324 1.2228 6.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8584 -174.1499 -158.6493 7.5574 3.4575 -3.4818

JOB |

Energies

Energy Value Units
SCF Done: -1686.78874985 Eh
Zero-point correction 0.309520 Eh
Thermal correction to Energy 0.334915 Eh
Thermal correction to Enthalpy 0.335859 Eh
Thermal correction to Gibbs Free Energy 0.251995 Eh
Sum of electronic and zero-point Energies -1686.479230 Eh
Sum of electronic and thermal Energies -1686.453835 Eh
Sum of electronic and thermal Enthalpies -1686.452891 Eh
Sum of electronic and thermal Free Energies -1686.536755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8776 0.7505 1.2831 6.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7599 -175.2118 -158.1961 6.5117 -1.7575 2.0303

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