GENERAL INFO

Title: 000160630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 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: -725.757954964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 -0.0781 1.8502 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0776 -63.8187 -73.2728 -0.3707 -0.5011 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -725.757888496 Eh
Zero-point correction 0.210069 Eh
Thermal correction to Energy 0.223166 Eh
Thermal correction to Enthalpy 0.224110 Eh
Thermal correction to Gibbs Free Energy 0.168025 Eh
Sum of electronic and zero-point Energies -725.547819 Eh
Sum of electronic and thermal Energies -725.534722 Eh
Sum of electronic and thermal Enthalpies -725.533778 Eh
Sum of electronic and thermal Free Energies -725.589864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4420 0.0175 1.8467 1.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1500 -63.6891 -73.5044 -0.2614 0.5002 -0.1394

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