GENERAL INFO

Title: 000174404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 O 6 P 1 Si 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: -1241.45928277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4861 1.7585 0.9074 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1563 -88.0271 -84.2988 21.1077 6.8535 -5.9740

JOB |

Energies

Energy Value Units
SCF Done: -1241.45919671 Eh
Zero-point correction 0.183741 Eh
Thermal correction to Energy 0.200811 Eh
Thermal correction to Enthalpy 0.201755 Eh
Thermal correction to Gibbs Free Energy 0.137359 Eh
Sum of electronic and zero-point Energies -1241.275456 Eh
Sum of electronic and thermal Energies -1241.258386 Eh
Sum of electronic and thermal Enthalpies -1241.257442 Eh
Sum of electronic and thermal Free Energies -1241.321838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4610 -1.6516 -1.1456 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7046 -86.8696 -85.9800 -19.9599 -9.6815 -6.3250

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