GENERAL INFO

Title: 000108165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 O 4 P 1
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: -1261.97890208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6138 -1.3366 0.3955 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9882 -118.1106 -127.1096 3.4289 0.4723 0.5442

JOB |

Energies

Energy Value Units
SCF Done: -1261.97896604 Eh
Zero-point correction 0.313668 Eh
Thermal correction to Energy 0.335384 Eh
Thermal correction to Enthalpy 0.336329 Eh
Thermal correction to Gibbs Free Energy 0.259242 Eh
Sum of electronic and zero-point Energies -1261.665298 Eh
Sum of electronic and thermal Energies -1261.643582 Eh
Sum of electronic and thermal Enthalpies -1261.642637 Eh
Sum of electronic and thermal Free Energies -1261.719724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 1.2205 -0.3777 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8916 -119.5974 -127.0946 -2.9451 -0.6901 0.6212

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