GENERAL INFO

Title: 000229636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20NO4P
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: -1279.21249272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6838 -2.6901 0.3919 2.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2687 -132.1856 -125.6451 -8.3583 -1.3066 0.1812

JOB |

Energies

Energy Value Units
SCF Done: -1279.21254419 Eh
Zero-point correction 0.326076 Eh
Thermal correction to Energy 0.349109 Eh
Thermal correction to Enthalpy 0.350053 Eh
Thermal correction to Gibbs Free Energy 0.269609 Eh
Sum of electronic and zero-point Energies -1278.886468 Eh
Sum of electronic and thermal Energies -1278.863435 Eh
Sum of electronic and thermal Enthalpies -1278.862491 Eh
Sum of electronic and thermal Free Energies -1278.942935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8115 2.5990 0.6685 2.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2248 -130.6526 -125.4501 -9.9610 1.7068 -1.8818

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