GENERAL INFO

Title: 000147700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 N 3 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: -1090.81622150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9066 -2.9829 -4.0188 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2943 -119.3693 -120.8081 -2.5725 -2.4473 -6.4206

JOB |

Energies

Energy Value Units
SCF Done: -1090.81617382 Eh
Zero-point correction 0.393383 Eh
Thermal correction to Energy 0.416765 Eh
Thermal correction to Enthalpy 0.417709 Eh
Thermal correction to Gibbs Free Energy 0.339886 Eh
Sum of electronic and zero-point Energies -1090.422791 Eh
Sum of electronic and thermal Energies -1090.399409 Eh
Sum of electronic and thermal Enthalpies -1090.398465 Eh
Sum of electronic and thermal Free Energies -1090.476287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8116 1.8202 4.3898 5.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7096 -112.9129 -122.0779 5.6229 4.2283 -4.3161

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