GENERAL INFO

Title: 000144731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 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: -745.482915984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5877 -2.1190 -0.8264 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8522 -70.5422 -77.6875 -2.7148 0.3501 -1.6559

JOB |

Energies

Energy Value Units
SCF Done: -745.482927288 Eh
Zero-point correction 0.187297 Eh
Thermal correction to Energy 0.199080 Eh
Thermal correction to Enthalpy 0.200024 Eh
Thermal correction to Gibbs Free Energy 0.148503 Eh
Sum of electronic and zero-point Energies -745.295630 Eh
Sum of electronic and thermal Energies -745.283847 Eh
Sum of electronic and thermal Enthalpies -745.282903 Eh
Sum of electronic and thermal Free Energies -745.334424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5518 2.1921 0.7900 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7720 -70.2422 -77.5455 2.6696 -0.3414 -1.6933

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