GENERAL INFO

Title: 000034049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 O 6 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: -1337.37109489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4094 2.1482 0.2805 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8477 -141.1534 -127.2377 -4.7243 -3.5547 -5.1217

JOB |

Energies

Energy Value Units
SCF Done: -1337.37113697 Eh
Zero-point correction 0.332053 Eh
Thermal correction to Energy 0.356682 Eh
Thermal correction to Enthalpy 0.357626 Eh
Thermal correction to Gibbs Free Energy 0.272755 Eh
Sum of electronic and zero-point Energies -1337.039084 Eh
Sum of electronic and thermal Energies -1337.014455 Eh
Sum of electronic and thermal Enthalpies -1337.013511 Eh
Sum of electronic and thermal Free Energies -1337.098382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 -2.1629 -0.2606 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5213 -142.4562 -127.0322 3.4786 3.4904 -5.0080

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