GENERAL INFO

Title: 000060647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 3 O 3 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: -1164.79927259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8078 -2.2840 -4.1216 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4018 -105.4427 -127.1222 -8.0758 -1.6373 -1.2803

JOB |

Energies

Energy Value Units
SCF Done: -1164.79919228 Eh
Zero-point correction 0.373598 Eh
Thermal correction to Energy 0.398399 Eh
Thermal correction to Enthalpy 0.399343 Eh
Thermal correction to Gibbs Free Energy 0.316704 Eh
Sum of electronic and zero-point Energies -1164.425595 Eh
Sum of electronic and thermal Energies -1164.400793 Eh
Sum of electronic and thermal Enthalpies -1164.399849 Eh
Sum of electronic and thermal Free Energies -1164.482489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9268 2.4684 3.9880 4.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5998 -113.4679 -127.3777 3.0016 -1.6029 -2.7730

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