GENERAL INFO

Title: 000068468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -896.974243475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1690 -2.2711 0.6517 7.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0555 -85.8491 -84.6775 -9.5086 1.8003 3.3645

JOB |

Energies

Energy Value Units
SCF Done: -896.974233554 Eh
Zero-point correction 0.214354 Eh
Thermal correction to Energy 0.229256 Eh
Thermal correction to Enthalpy 0.230200 Eh
Thermal correction to Gibbs Free Energy 0.172609 Eh
Sum of electronic and zero-point Energies -896.759880 Eh
Sum of electronic and thermal Energies -896.744977 Eh
Sum of electronic and thermal Enthalpies -896.744033 Eh
Sum of electronic and thermal Free Energies -896.801625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1021 2.4738 0.6462 7.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6826 -86.9291 -84.1756 -8.9447 -1.1428 -3.6426

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