GENERAL INFO

Title: 000023751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1144.46183565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3077 -2.8795 5.4678 6.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2876 -97.4910 -115.5388 -3.6383 8.6265 3.7753

JOB |

Energies

Energy Value Units
SCF Done: -1144.46183916 Eh
Zero-point correction 0.245152 Eh
Thermal correction to Energy 0.264422 Eh
Thermal correction to Enthalpy 0.265366 Eh
Thermal correction to Gibbs Free Energy 0.193535 Eh
Sum of electronic and zero-point Energies -1144.216688 Eh
Sum of electronic and thermal Energies -1144.197417 Eh
Sum of electronic and thermal Enthalpies -1144.196473 Eh
Sum of electronic and thermal Free Energies -1144.268304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1275 3.0210 -5.4646 6.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6940 -97.9358 -115.7074 2.9595 -6.4259 4.5014

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