GENERAL INFO

Title: 000277712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23N2O6P
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: -1904.49068476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 4.4186 -1.5183 4.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6253 -227.8005 -201.4858 2.4984 -1.5175 -11.3734

JOB |

Energies

Energy Value Units
SCF Done: -1904.49058885 Eh
Zero-point correction 0.434928 Eh
Thermal correction to Energy 0.466823 Eh
Thermal correction to Enthalpy 0.467767 Eh
Thermal correction to Gibbs Free Energy 0.363836 Eh
Sum of electronic and zero-point Energies -1904.055661 Eh
Sum of electronic and thermal Energies -1904.023766 Eh
Sum of electronic and thermal Enthalpies -1904.022822 Eh
Sum of electronic and thermal Free Energies -1904.126753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4701 0.7250 -1.6690 4.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0695 -208.8010 -201.5143 -8.3062 -10.7121 -3.3861

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