GENERAL INFO

Title: 000076390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1238.91457888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6236 -0.9849 -4.7220 9.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4143 -115.6596 -124.6126 -1.7581 5.3857 2.1700

JOB |

Energies

Energy Value Units
SCF Done: -1238.91464574 Eh
Zero-point correction 0.289042 Eh
Thermal correction to Energy 0.310625 Eh
Thermal correction to Enthalpy 0.311570 Eh
Thermal correction to Gibbs Free Energy 0.234198 Eh
Sum of electronic and zero-point Energies -1238.625604 Eh
Sum of electronic and thermal Energies -1238.604020 Eh
Sum of electronic and thermal Enthalpies -1238.603076 Eh
Sum of electronic and thermal Free Energies -1238.680448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6291 1.8539 -4.4410 9.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2438 -115.2616 -124.5226 -0.5405 -4.7285 0.2356

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