GENERAL INFO

Title: 000095712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 1 O 3 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: -819.908570794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4693 2.0008 -4.3104 4.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5723 -67.1413 -75.1769 1.4909 5.8560 3.6180

JOB |

Energies

Energy Value Units
SCF Done: -819.908623933 Eh
Zero-point correction 0.196703 Eh
Thermal correction to Energy 0.211248 Eh
Thermal correction to Enthalpy 0.212192 Eh
Thermal correction to Gibbs Free Energy 0.153579 Eh
Sum of electronic and zero-point Energies -819.711921 Eh
Sum of electronic and thermal Energies -819.697376 Eh
Sum of electronic and thermal Enthalpies -819.696432 Eh
Sum of electronic and thermal Free Energies -819.755045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3777 1.7490 -4.4273 4.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6132 -66.1737 -74.8708 2.9536 5.4311 4.1118

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