GENERAL INFO

Title: 000137901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 O 1 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: -800.920358878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9737 0.1266 -3.6211 3.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9372 -67.6973 -83.4856 0.5863 -1.4472 -0.2528

JOB |

Energies

Energy Value Units
SCF Done: -800.920325552 Eh
Zero-point correction 0.212384 Eh
Thermal correction to Energy 0.227732 Eh
Thermal correction to Enthalpy 0.228676 Eh
Thermal correction to Gibbs Free Energy 0.170259 Eh
Sum of electronic and zero-point Energies -800.707942 Eh
Sum of electronic and thermal Energies -800.692594 Eh
Sum of electronic and thermal Enthalpies -800.691649 Eh
Sum of electronic and thermal Free Energies -800.750067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7692 0.5607 -3.6288 3.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7298 -67.9252 -83.3725 0.1949 -0.8227 0.9926

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