GENERAL INFO

Title: 000292432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4
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: -956.200172073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4609 -0.7240 0.0966 1.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3993 -119.4820 -143.0797 -0.3000 -3.2949 -2.3173

JOB |

Energies

Energy Value Units
SCF Done: -956.200167035 Eh
Zero-point correction 0.396035 Eh
Thermal correction to Energy 0.418257 Eh
Thermal correction to Enthalpy 0.419202 Eh
Thermal correction to Gibbs Free Energy 0.342836 Eh
Sum of electronic and zero-point Energies -955.804132 Eh
Sum of electronic and thermal Energies -955.781910 Eh
Sum of electronic and thermal Enthalpies -955.780965 Eh
Sum of electronic and thermal Free Energies -955.857331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4587 0.7289 -0.0932 1.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6329 -119.4721 -143.1072 0.1122 3.3642 -2.0892

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