GENERAL INFO

Title: 000027501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 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: -838.543877652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6136 -4.6241 0.3362 4.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0945 -113.0503 -115.1873 -8.9125 9.0537 2.0728

JOB |

Energies

Energy Value Units
SCF Done: -838.543839527 Eh
Zero-point correction 0.322991 Eh
Thermal correction to Energy 0.342144 Eh
Thermal correction to Enthalpy 0.343088 Eh
Thermal correction to Gibbs Free Energy 0.273433 Eh
Sum of electronic and zero-point Energies -838.220848 Eh
Sum of electronic and thermal Energies -838.201696 Eh
Sum of electronic and thermal Enthalpies -838.200752 Eh
Sum of electronic and thermal Free Energies -838.270407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5475 -4.6439 -0.0161 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2631 -114.3737 -116.4957 -10.0167 7.5808 3.3596

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