GENERAL INFO

Title: 000066134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 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: -992.394355880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 -0.2784 1.6533 1.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3240 -95.2331 -108.9120 1.2450 1.7951 0.3252

JOB |

Energies

Energy Value Units
SCF Done: -992.394351529 Eh
Zero-point correction 0.266467 Eh
Thermal correction to Energy 0.283761 Eh
Thermal correction to Enthalpy 0.284705 Eh
Thermal correction to Gibbs Free Energy 0.219440 Eh
Sum of electronic and zero-point Energies -992.127885 Eh
Sum of electronic and thermal Energies -992.110590 Eh
Sum of electronic and thermal Enthalpies -992.109646 Eh
Sum of electronic and thermal Free Energies -992.174912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3436 0.2232 -1.6502 1.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1632 -95.3035 -108.6227 0.9690 -1.5689 0.0493

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