GENERAL INFO

Title: 000242553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22NO4P
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: -1432.66554154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1816 -2.2977 -3.4126 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7300 -132.3055 -167.2775 11.5957 -12.0227 -7.5520

JOB |

Energies

Energy Value Units
SCF Done: -1432.66561662 Eh
Zero-point correction 0.371890 Eh
Thermal correction to Energy 0.397636 Eh
Thermal correction to Enthalpy 0.398580 Eh
Thermal correction to Gibbs Free Energy 0.314030 Eh
Sum of electronic and zero-point Energies -1432.293726 Eh
Sum of electronic and thermal Energies -1432.267981 Eh
Sum of electronic and thermal Enthalpies -1432.267036 Eh
Sum of electronic and thermal Free Energies -1432.351586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2283 -2.1594 -3.4583 5.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1919 -132.1223 -167.4416 12.1889 -11.4721 -5.9200

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