GENERAL INFO

Title: 000127766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 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: -1271.54309148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6563 1.7921 -0.3161 3.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6398 -111.4871 -108.3632 -15.2281 -4.3635 -2.9931

JOB |

Energies

Energy Value Units
SCF Done: -1271.54312392 Eh
Zero-point correction 0.213362 Eh
Thermal correction to Energy 0.232871 Eh
Thermal correction to Enthalpy 0.233816 Eh
Thermal correction to Gibbs Free Energy 0.163367 Eh
Sum of electronic and zero-point Energies -1271.329762 Eh
Sum of electronic and thermal Energies -1271.310253 Eh
Sum of electronic and thermal Enthalpies -1271.309308 Eh
Sum of electronic and thermal Free Energies -1271.379757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 -1.9008 0.0202 3.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7740 -111.5137 -109.4172 14.7737 6.7413 -3.7129

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