GENERAL INFO

Title: 000195394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 1 O 10 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: -1693.16664531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5032 1.0617 -3.1451 3.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5390 -164.8929 -168.8905 -23.4028 17.3635 23.6356

JOB |

Energies

Energy Value Units
SCF Done: -1693.16665094 Eh
Zero-point correction 0.366538 Eh
Thermal correction to Energy 0.395272 Eh
Thermal correction to Enthalpy 0.396216 Eh
Thermal correction to Gibbs Free Energy 0.303967 Eh
Sum of electronic and zero-point Energies -1692.800113 Eh
Sum of electronic and thermal Energies -1692.771379 Eh
Sum of electronic and thermal Enthalpies -1692.770435 Eh
Sum of electronic and thermal Free Energies -1692.862684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5418 -1.7232 3.1658 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7376 -145.5417 -175.0659 8.5607 32.5031 -3.8128

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