GENERAL INFO

Title: 000227052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16NO3P
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: -1163.61006085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 2.2991 -3.2011 3.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5687 -119.4253 -113.0002 -2.7087 3.3256 12.0860

JOB |

Energies

Energy Value Units
SCF Done: -1163.60997214 Eh
Zero-point correction 0.273222 Eh
Thermal correction to Energy 0.291232 Eh
Thermal correction to Enthalpy 0.292177 Eh
Thermal correction to Gibbs Free Energy 0.223415 Eh
Sum of electronic and zero-point Energies -1163.336750 Eh
Sum of electronic and thermal Energies -1163.318740 Eh
Sum of electronic and thermal Enthalpies -1163.317795 Eh
Sum of electronic and thermal Free Energies -1163.386557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 0.6737 -3.8920 3.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3299 -108.6706 -123.8793 -0.7517 3.3890 9.8680

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