GENERAL INFO

Title: 000185967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 O 3 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: -1147.59452084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3497 0.2705 -1.1327 1.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8243 -100.7239 -116.8495 0.8383 -2.8780 3.5683

JOB |

Energies

Energy Value Units
SCF Done: -1147.59449846 Eh
Zero-point correction 0.281368 Eh
Thermal correction to Energy 0.299745 Eh
Thermal correction to Enthalpy 0.300689 Eh
Thermal correction to Gibbs Free Energy 0.232297 Eh
Sum of electronic and zero-point Energies -1147.313130 Eh
Sum of electronic and thermal Energies -1147.294753 Eh
Sum of electronic and thermal Enthalpies -1147.293809 Eh
Sum of electronic and thermal Free Energies -1147.362202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1543 -0.2462 1.1807 1.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3468 -100.7645 -117.8658 2.0673 3.3713 2.8053

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