GENERAL INFO

Title: 000143519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 1 O 4 P 2
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: -2002.72993113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5547 -2.2710 -2.1355 3.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8931 -185.9500 -203.6991 -2.8330 7.5981 3.1845

JOB |

Energies

Energy Value Units
SCF Done: -2002.72980603 Eh
Zero-point correction 0.415785 Eh
Thermal correction to Energy 0.444923 Eh
Thermal correction to Enthalpy 0.445867 Eh
Thermal correction to Gibbs Free Energy 0.350630 Eh
Sum of electronic and zero-point Energies -2002.314021 Eh
Sum of electronic and thermal Energies -2002.284883 Eh
Sum of electronic and thermal Enthalpies -2002.283939 Eh
Sum of electronic and thermal Free Energies -2002.379176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1420 -2.6305 -1.7583 3.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9339 -183.7563 -205.3415 -3.6784 5.4641 -0.8649

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