GENERAL INFO

Title: 000160394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3
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: -519.012232092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7639 -1.8634 2.5391 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5670 -74.8792 -76.7943 -7.4443 -4.9067 2.3780

JOB |

Energies

Energy Value Units
SCF Done: -519.012208367 Eh
Zero-point correction 0.296212 Eh
Thermal correction to Energy 0.311761 Eh
Thermal correction to Enthalpy 0.312706 Eh
Thermal correction to Gibbs Free Energy 0.250666 Eh
Sum of electronic and zero-point Energies -518.715996 Eh
Sum of electronic and thermal Energies -518.700447 Eh
Sum of electronic and thermal Enthalpies -518.699503 Eh
Sum of electronic and thermal Free Energies -518.761542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7573 -1.3962 2.8246 3.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5495 -74.1458 -77.6740 -7.9933 -3.7541 2.1251

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