GENERAL INFO

Title: 000013754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 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: -1220.32631257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3426 -2.7824 -3.5954 4.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9236 -111.7008 -121.7592 3.1195 2.1496 -4.9514

JOB |

Energies

Energy Value Units
SCF Done: -1220.32624104 Eh
Zero-point correction 0.321457 Eh
Thermal correction to Energy 0.344991 Eh
Thermal correction to Enthalpy 0.345935 Eh
Thermal correction to Gibbs Free Energy 0.264451 Eh
Sum of electronic and zero-point Energies -1220.004784 Eh
Sum of electronic and thermal Energies -1219.981250 Eh
Sum of electronic and thermal Enthalpies -1219.980306 Eh
Sum of electronic and thermal Free Energies -1220.061790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2467 -2.5444 3.8005 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5796 -110.5047 -122.5265 -2.4639 1.9123 3.8387

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