GENERAL INFO

Title: /vacuum/complexes ph3yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 13 O 5 P 1 Y 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.776236766 Eh
Zero-point correction 0.150483 Eh
Thermal correction to Energy 0.168737 Eh
Thermal correction to Enthalpy 0.169681 Eh
Thermal correction to Gibbs Free Energy 0.102544 Eh
Sum of electronic and zero-point Energies -762.625753 Eh
Sum of electronic and thermal Energies -762.607500 Eh
Sum of electronic and thermal Enthalpies -762.606555 Eh
Sum of electronic and thermal Free Energies -762.673693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8774 -0.0007 0.0454 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4250 -12.0261 -15.9547 -0.0051 0.2002 -0.1217

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