GENERAL INFO

Title: 000240511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17O2P
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: -1110.48895840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 -0.4527 -0.0454 0.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6398 -105.8809 -123.3742 2.0237 0.0720 3.0679

JOB |

Energies

Energy Value Units
SCF Done: -1110.48884917 Eh
Zero-point correction 0.285747 Eh
Thermal correction to Energy 0.303845 Eh
Thermal correction to Enthalpy 0.304789 Eh
Thermal correction to Gibbs Free Energy 0.236033 Eh
Sum of electronic and zero-point Energies -1110.203102 Eh
Sum of electronic and thermal Energies -1110.185004 Eh
Sum of electronic and thermal Enthalpies -1110.184060 Eh
Sum of electronic and thermal Free Energies -1110.252816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6609 0.4444 -0.0221 0.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3698 -106.3761 -122.3140 -1.4030 -3.1522 4.6064

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