GENERAL INFO

Title: 000115332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1237.49028404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7450 1.0868 3.6147 9.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2325 -114.0591 -121.3338 7.1305 1.8960 -5.4441

JOB |

Energies

Energy Value Units
SCF Done: -1237.49027285 Eh
Zero-point correction 0.253415 Eh
Thermal correction to Energy 0.272731 Eh
Thermal correction to Enthalpy 0.273675 Eh
Thermal correction to Gibbs Free Energy 0.202278 Eh
Sum of electronic and zero-point Energies -1237.236858 Eh
Sum of electronic and thermal Energies -1237.217542 Eh
Sum of electronic and thermal Enthalpies -1237.216597 Eh
Sum of electronic and thermal Free Energies -1237.287995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8039 0.8254 -3.5407 9.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8381 -114.6053 -121.0185 -9.2228 1.5570 5.2694

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