GENERAL INFO

Title: 000170133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 2 O 7 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: -1669.15529116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -11.3398 4.5432 12.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3610 -182.4921 -158.4554 -0.0901 0.0045 2.9806

JOB |

Energies

Energy Value Units
SCF Done: -1669.15538800 Eh
Zero-point correction 0.282012 Eh
Thermal correction to Energy 0.306941 Eh
Thermal correction to Enthalpy 0.307885 Eh
Thermal correction to Gibbs Free Energy 0.220633 Eh
Sum of electronic and zero-point Energies -1668.873376 Eh
Sum of electronic and thermal Energies -1668.848447 Eh
Sum of electronic and thermal Enthalpies -1668.847503 Eh
Sum of electronic and thermal Free Energies -1668.934755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9993 -0.0218 -2.2961 12.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8941 -207.3647 -157.9615 -0.0585 2.9477 0.1609

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