GENERAL INFO

Title: 000165063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 1 O 5 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: -1469.63751416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 -7.7661 -4.2887 9.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0413 -160.6554 -155.5646 23.8107 2.8476 13.4433

JOB |

Energies

Energy Value Units
SCF Done: -1469.63741165 Eh
Zero-point correction 0.368871 Eh
Thermal correction to Energy 0.394912 Eh
Thermal correction to Enthalpy 0.395856 Eh
Thermal correction to Gibbs Free Energy 0.304891 Eh
Sum of electronic and zero-point Energies -1469.268541 Eh
Sum of electronic and thermal Energies -1469.242500 Eh
Sum of electronic and thermal Enthalpies -1469.241556 Eh
Sum of electronic and thermal Free Energies -1469.332521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -7.3561 -4.6351 9.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2111 -158.9499 -155.8260 23.5744 2.1217 10.5790

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