GENERAL INFO

Title: 000155309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1374.94108234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2263 0.0814 0.0633 0.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3743 -132.4370 -134.7709 -0.3774 -1.7142 1.1097

JOB |

Energies

Energy Value Units
SCF Done: -1374.94107385 Eh
Zero-point correction 0.309848 Eh
Thermal correction to Energy 0.332380 Eh
Thermal correction to Enthalpy 0.333324 Eh
Thermal correction to Gibbs Free Energy 0.251278 Eh
Sum of electronic and zero-point Energies -1374.631226 Eh
Sum of electronic and thermal Energies -1374.608694 Eh
Sum of electronic and thermal Enthalpies -1374.607749 Eh
Sum of electronic and thermal Free Energies -1374.689796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2428 -0.0070 0.0569 0.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1635 -132.4956 -134.9231 -0.1416 1.8998 -0.3029

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