GENERAL INFO

Title: 000250285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18NO3P
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: -898.425240482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4483 0.1011 1.0197 1.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3418 -74.8298 -89.0755 0.8659 -2.4052 0.2082

JOB |

Energies

Energy Value Units
SCF Done: -898.425215872 Eh
Zero-point correction 0.251541 Eh
Thermal correction to Energy 0.267988 Eh
Thermal correction to Enthalpy 0.268932 Eh
Thermal correction to Gibbs Free Energy 0.206903 Eh
Sum of electronic and zero-point Energies -898.173675 Eh
Sum of electronic and thermal Energies -898.157228 Eh
Sum of electronic and thermal Enthalpies -898.156284 Eh
Sum of electronic and thermal Free Energies -898.218313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 0.4911 1.0032 1.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9693 -74.1056 -89.2456 -1.1273 1.9012 1.8581

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