GENERAL INFO

Title: 000116267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 4
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: -921.652938920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1830 -3.9805 -0.2882 4.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6123 -127.7829 -136.4501 18.9254 29.4683 -1.6590

JOB |

Energies

Energy Value Units
SCF Done: -921.652947581 Eh
Zero-point correction 0.453656 Eh
Thermal correction to Energy 0.478569 Eh
Thermal correction to Enthalpy 0.479513 Eh
Thermal correction to Gibbs Free Energy 0.391995 Eh
Sum of electronic and zero-point Energies -921.199292 Eh
Sum of electronic and thermal Energies -921.174379 Eh
Sum of electronic and thermal Enthalpies -921.173434 Eh
Sum of electronic and thermal Free Energies -921.260953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1800 -3.9802 -0.3146 4.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3152 -128.0840 -136.8288 18.4113 30.1035 -1.6477

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