GENERAL INFO

Title: 000298832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10NO2P
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: -704.265389089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 1.8306 1.4635 2.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3750 -57.6949 -55.4390 0.7000 -0.4981 -6.1616

JOB |

Energies

Energy Value Units
SCF Done: -704.265393144 Eh
Zero-point correction 0.141443 Eh
Thermal correction to Energy 0.152432 Eh
Thermal correction to Enthalpy 0.153376 Eh
Thermal correction to Gibbs Free Energy 0.104315 Eh
Sum of electronic and zero-point Energies -704.123951 Eh
Sum of electronic and thermal Energies -704.112961 Eh
Sum of electronic and thermal Enthalpies -704.112017 Eh
Sum of electronic and thermal Free Energies -704.161078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3346 -1.3366 1.8965 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9995 -53.4557 -56.9426 1.7604 -1.1526 4.8363

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