GENERAL INFO

Title: 000244654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N2O2P
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: -1220.97469729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 0.6448 -2.4553 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4807 -122.8569 -130.7422 -6.7995 2.4500 2.1077

JOB |

Energies

Energy Value Units
SCF Done: -1220.97464539 Eh
Zero-point correction 0.316276 Eh
Thermal correction to Energy 0.337334 Eh
Thermal correction to Enthalpy 0.338278 Eh
Thermal correction to Gibbs Free Energy 0.263461 Eh
Sum of electronic and zero-point Energies -1220.658369 Eh
Sum of electronic and thermal Energies -1220.637312 Eh
Sum of electronic and thermal Enthalpies -1220.636367 Eh
Sum of electronic and thermal Free Energies -1220.711184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3138 0.7878 2.3993 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3425 -123.2564 -129.7392 5.0035 -4.1046 -2.6985

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