GENERAL INFO

Title: 000215642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N5OP
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: -1197.48928282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7108 1.5154 -1.0183 3.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8038 -124.3245 -123.7271 -4.8727 2.2478 -4.1469

JOB |

Energies

Energy Value Units
SCF Done: -1197.48926071 Eh
Zero-point correction 0.343934 Eh
Thermal correction to Energy 0.366226 Eh
Thermal correction to Enthalpy 0.367170 Eh
Thermal correction to Gibbs Free Energy 0.290076 Eh
Sum of electronic and zero-point Energies -1197.145327 Eh
Sum of electronic and thermal Energies -1197.123035 Eh
Sum of electronic and thermal Enthalpies -1197.122091 Eh
Sum of electronic and thermal Free Energies -1197.199185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7260 -1.6304 0.7697 3.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3731 -123.5361 -124.6346 5.3526 -1.8488 -4.1862

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