GENERAL INFO

Title: 000066067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 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: -1160.41157131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1819 -0.3664 -4.8392 9.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1836 -102.8243 -111.2733 0.4079 8.9397 0.6546

JOB |

Energies

Energy Value Units
SCF Done: -1160.41151595 Eh
Zero-point correction 0.232909 Eh
Thermal correction to Energy 0.250878 Eh
Thermal correction to Enthalpy 0.251822 Eh
Thermal correction to Gibbs Free Energy 0.184154 Eh
Sum of electronic and zero-point Energies -1160.178607 Eh
Sum of electronic and thermal Energies -1160.160638 Eh
Sum of electronic and thermal Enthalpies -1160.159694 Eh
Sum of electronic and thermal Free Energies -1160.227362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1913 1.8927 4.4503 9.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8313 -103.9325 -109.6688 -4.1351 -7.0017 -2.6565

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