GENERAL INFO

Title: 000265770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23O5P
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: -1453.67343066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4310 0.6658 2.3479 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1374 -152.4669 -146.2074 9.5986 -11.3435 -10.3174

JOB |

Energies

Energy Value Units
SCF Done: -1453.67340569 Eh
Zero-point correction 0.380538 Eh
Thermal correction to Energy 0.406546 Eh
Thermal correction to Enthalpy 0.407490 Eh
Thermal correction to Gibbs Free Energy 0.320230 Eh
Sum of electronic and zero-point Energies -1453.292868 Eh
Sum of electronic and thermal Energies -1453.266860 Eh
Sum of electronic and thermal Enthalpies -1453.265915 Eh
Sum of electronic and thermal Free Energies -1453.353176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7970 1.9611 1.2905 2.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3525 -149.5885 -156.8974 4.0509 2.9755 -4.1488

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