GENERAL INFO

Title: 000020896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 5
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: -549.998304452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9802 -1.0129 0.2556 1.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7392 -57.5838 -76.6829 8.4664 0.5464 -7.0795

JOB |

Energies

Energy Value Units
SCF Done: -549.998292486 Eh
Zero-point correction 0.250209 Eh
Thermal correction to Energy 0.265152 Eh
Thermal correction to Enthalpy 0.266096 Eh
Thermal correction to Gibbs Free Energy 0.207266 Eh
Sum of electronic and zero-point Energies -549.748084 Eh
Sum of electronic and thermal Energies -549.733141 Eh
Sum of electronic and thermal Enthalpies -549.732196 Eh
Sum of electronic and thermal Free Energies -549.791027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 -1.0748 0.1272 1.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4080 -55.6973 -77.8304 7.9904 1.7201 -4.8332

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