GENERAL INFO

Title: 000001003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -643.006306658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7231 1.8386 0.0019 3.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5871 -45.2050 -39.6316 -3.9664 -0.0048 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -643.006300337 Eh
Zero-point correction 0.032298 Eh
Thermal correction to Energy 0.038053 Eh
Thermal correction to Enthalpy 0.038997 Eh
Thermal correction to Gibbs Free Energy 0.003223 Eh
Sum of electronic and zero-point Energies -642.974003 Eh
Sum of electronic and thermal Energies -642.968247 Eh
Sum of electronic and thermal Enthalpies -642.967303 Eh
Sum of electronic and thermal Free Energies -643.003078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 -3.6144 -0.8971 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6317 -45.2598 -49.1720 0.0104 -0.0061 3.3569

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