GENERAL INFO

Title: 000070605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -780.668036546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2455 1.9558 -4.0038 4.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9534 -59.9452 -67.0230 -3.2926 -2.8938 9.3369

JOB |

Energies

Energy Value Units
SCF Done: -780.668039751 Eh
Zero-point correction 0.168941 Eh
Thermal correction to Energy 0.181966 Eh
Thermal correction to Enthalpy 0.182910 Eh
Thermal correction to Gibbs Free Energy 0.127312 Eh
Sum of electronic and zero-point Energies -780.499099 Eh
Sum of electronic and thermal Energies -780.486074 Eh
Sum of electronic and thermal Enthalpies -780.485130 Eh
Sum of electronic and thermal Free Energies -780.540728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 -2.3343 3.7986 4.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1526 -61.7371 -64.5023 2.9709 3.1541 9.7586

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