GENERAL INFO

Title: 000191695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1047.28582361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8127 0.5634 2.7968 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6938 -87.1945 -95.4459 -6.3440 -11.0781 -0.1873

JOB |

Energies

Energy Value Units
SCF Done: -1047.28582774 Eh
Zero-point correction 0.223666 Eh
Thermal correction to Energy 0.240889 Eh
Thermal correction to Enthalpy 0.241833 Eh
Thermal correction to Gibbs Free Energy 0.177226 Eh
Sum of electronic and zero-point Energies -1047.062161 Eh
Sum of electronic and thermal Energies -1047.044939 Eh
Sum of electronic and thermal Enthalpies -1047.043995 Eh
Sum of electronic and thermal Free Energies -1047.108602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9449 -0.3879 2.6883 4.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2614 -88.3218 -93.3376 -5.7300 9.8828 -0.4189

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