GENERAL INFO

Title: 000051118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 3 O 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1161.12909024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8204 -0.5868 -3.7053 4.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4841 -106.8199 -122.7469 -0.8665 -8.6636 -3.0629

JOB |

Energies

Energy Value Units
SCF Done: -1161.12900720 Eh
Zero-point correction 0.310494 Eh
Thermal correction to Energy 0.330132 Eh
Thermal correction to Enthalpy 0.331076 Eh
Thermal correction to Gibbs Free Energy 0.259740 Eh
Sum of electronic and zero-point Energies -1160.818513 Eh
Sum of electronic and thermal Energies -1160.798876 Eh
Sum of electronic and thermal Enthalpies -1160.797931 Eh
Sum of electronic and thermal Free Energies -1160.869267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8490 -0.1870 -3.7326 4.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2223 -106.1950 -123.3065 0.9776 8.4168 -0.0666

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