GENERAL INFO

Title: 000281217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176020
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: -898.433888271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0659 -0.0594 -0.8573 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9997 -79.0307 -79.6341 -4.6372 6.4543 2.7005

JOB |

Energies

Energy Value Units
SCF Done: -898.433922809 Eh
Zero-point correction 0.252461 Eh
Thermal correction to Energy 0.269455 Eh
Thermal correction to Enthalpy 0.270399 Eh
Thermal correction to Gibbs Free Energy 0.206596 Eh
Sum of electronic and zero-point Energies -898.181462 Eh
Sum of electronic and thermal Energies -898.164468 Eh
Sum of electronic and thermal Enthalpies -898.163524 Eh
Sum of electronic and thermal Free Energies -898.227327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0694 0.1329 0.8447 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4082 -78.5810 -80.1437 4.2337 -6.6440 2.7351

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