GENERAL INFO

Title: 000280676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19O2P
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: -1149.74599211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8095 0.0459 -0.1619 0.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2832 -114.1624 -127.9236 2.1242 0.1735 3.9974

JOB |

Energies

Energy Value Units
SCF Done: -1149.74589973 Eh
Zero-point correction 0.313984 Eh
Thermal correction to Energy 0.333279 Eh
Thermal correction to Enthalpy 0.334223 Eh
Thermal correction to Gibbs Free Energy 0.261889 Eh
Sum of electronic and zero-point Energies -1149.431916 Eh
Sum of electronic and thermal Energies -1149.412621 Eh
Sum of electronic and thermal Enthalpies -1149.411677 Eh
Sum of electronic and thermal Free Energies -1149.484011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8251 -0.0170 0.0483 0.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9386 -113.9323 -127.7846 -1.5177 -2.9834 3.5816

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