GENERAL INFO

Title: 000091619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -893.884789324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7030 2.2222 1.6931 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1261 -78.5702 -71.0038 -10.8025 3.8780 4.4920

JOB |

Energies

Energy Value Units
SCF Done: -893.884777514 Eh
Zero-point correction 0.178154 Eh
Thermal correction to Energy 0.192820 Eh
Thermal correction to Enthalpy 0.193764 Eh
Thermal correction to Gibbs Free Energy 0.134786 Eh
Sum of electronic and zero-point Energies -893.706623 Eh
Sum of electronic and thermal Energies -893.691958 Eh
Sum of electronic and thermal Enthalpies -893.691014 Eh
Sum of electronic and thermal Free Energies -893.749991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 -2.1676 -1.7983 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0309 -79.7449 -70.3998 9.9650 -3.8140 4.2426

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