GENERAL INFO

Title: 000140657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 O 2 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: -705.495227726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 0.0045 -1.3769 1.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6521 -52.8602 -60.0696 -0.0325 0.6696 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -705.495232253 Eh
Zero-point correction 0.162848 Eh
Thermal correction to Energy 0.174698 Eh
Thermal correction to Enthalpy 0.175642 Eh
Thermal correction to Gibbs Free Energy 0.124618 Eh
Sum of electronic and zero-point Energies -705.332384 Eh
Sum of electronic and thermal Energies -705.320534 Eh
Sum of electronic and thermal Enthalpies -705.319590 Eh
Sum of electronic and thermal Free Energies -705.370614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0992 -0.0030 -1.4369 1.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9046 -52.8605 -60.3952 -0.0183 -1.0576 -0.0231

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