GENERAL INFO

Title: 000072084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 1 O 2 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: -823.249741231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 -3.0251 0.7918 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7143 -86.3525 -75.9854 -4.3581 2.0193 -0.5860

JOB |

Energies

Energy Value Units
SCF Done: -823.249715134 Eh
Zero-point correction 0.245589 Eh
Thermal correction to Energy 0.261261 Eh
Thermal correction to Enthalpy 0.262205 Eh
Thermal correction to Gibbs Free Energy 0.202207 Eh
Sum of electronic and zero-point Energies -823.004126 Eh
Sum of electronic and thermal Energies -822.988454 Eh
Sum of electronic and thermal Enthalpies -822.987510 Eh
Sum of electronic and thermal Free Energies -823.047508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8874 3.0831 0.1403 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2359 -85.0826 -76.4899 -4.0290 -0.9305 2.9331

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