GENERAL INFO

Title: 000011547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 1 O 5 P 2
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: -1390.46181258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2062 1.0155 3.8017 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8988 -94.8052 -116.6798 -0.1445 -14.3130 -4.8020

JOB |

Energies

Energy Value Units
SCF Done: -1390.46179162 Eh
Zero-point correction 0.269464 Eh
Thermal correction to Energy 0.292015 Eh
Thermal correction to Enthalpy 0.292960 Eh
Thermal correction to Gibbs Free Energy 0.210650 Eh
Sum of electronic and zero-point Energies -1390.192327 Eh
Sum of electronic and thermal Energies -1390.169776 Eh
Sum of electronic and thermal Enthalpies -1390.168832 Eh
Sum of electronic and thermal Free Energies -1390.251142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5251 0.5417 -3.6984 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7081 -94.6468 -113.5261 -4.7450 14.7010 3.1195

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