GENERAL INFO

Title: 000261461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15O3P
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: -1374.70467796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -0.0571 -3.2958 3.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4493 -127.8574 -148.0128 0.0329 0.1561 0.2528

JOB |

Energies

Energy Value Units
SCF Done: -1374.70463393 Eh
Zero-point correction 0.295645 Eh
Thermal correction to Energy 0.317938 Eh
Thermal correction to Enthalpy 0.318882 Eh
Thermal correction to Gibbs Free Energy 0.239654 Eh
Sum of electronic and zero-point Energies -1374.408989 Eh
Sum of electronic and thermal Energies -1374.386696 Eh
Sum of electronic and thermal Enthalpies -1374.385752 Eh
Sum of electronic and thermal Free Energies -1374.464980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0892 0.0530 3.2947 3.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8510 -128.4472 -148.4326 0.0078 0.1238 -0.0140

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