GENERAL INFO

Title: 000121720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1031.43452406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1478 -1.5485 -0.7156 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6395 -85.8696 -105.0512 4.0104 -11.0087 -4.9199

JOB |

Energies

Energy Value Units
SCF Done: -1031.43454662 Eh
Zero-point correction 0.247111 Eh
Thermal correction to Energy 0.266648 Eh
Thermal correction to Enthalpy 0.267592 Eh
Thermal correction to Gibbs Free Energy 0.194726 Eh
Sum of electronic and zero-point Energies -1031.187435 Eh
Sum of electronic and thermal Energies -1031.167899 Eh
Sum of electronic and thermal Enthalpies -1031.166955 Eh
Sum of electronic and thermal Free Energies -1031.239820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2150 1.4130 -0.9428 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1722 -85.5746 -105.5123 2.2278 11.0158 -1.1818

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