GENERAL INFO

Title: 000002927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 5 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: -1008.29019704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9372 0.8247 -2.0481 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1811 -78.8448 -96.7167 -1.9668 -2.0098 2.4258

JOB |

Energies

Energy Value Units
SCF Done: -1008.29019335 Eh
Zero-point correction 0.210802 Eh
Thermal correction to Energy 0.227732 Eh
Thermal correction to Enthalpy 0.228676 Eh
Thermal correction to Gibbs Free Energy 0.163429 Eh
Sum of electronic and zero-point Energies -1008.079391 Eh
Sum of electronic and thermal Energies -1008.062461 Eh
Sum of electronic and thermal Enthalpies -1008.061517 Eh
Sum of electronic and thermal Free Energies -1008.126765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9441 1.1125 -1.9038 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5301 -79.9737 -95.5541 -1.2283 -3.0051 5.0471

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