GENERAL INFO

Title: 000149845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 1 O 4 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: -1276.74290982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7754 1.4235 -3.5926 9.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2380 -117.5309 -128.3860 3.8573 -1.8880 4.5500

JOB |

Energies

Energy Value Units
SCF Done: -1276.74287404 Eh
Zero-point correction 0.280907 Eh
Thermal correction to Energy 0.301676 Eh
Thermal correction to Enthalpy 0.302620 Eh
Thermal correction to Gibbs Free Energy 0.228292 Eh
Sum of electronic and zero-point Energies -1276.461967 Eh
Sum of electronic and thermal Energies -1276.441198 Eh
Sum of electronic and thermal Enthalpies -1276.440254 Eh
Sum of electronic and thermal Free Energies -1276.514582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8743 0.8688 -3.5247 9.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9128 -118.0658 -128.1580 7.5126 -1.5433 4.3270

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