GENERAL INFO

Title: 000264899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N6
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: -1259.20943006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0790 0.0179 2.1714 2.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1534 -167.6154 -171.6672 0.1955 0.1658 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1259.20942302 Eh
Zero-point correction 0.500363 Eh
Thermal correction to Energy 0.528030 Eh
Thermal correction to Enthalpy 0.528974 Eh
Thermal correction to Gibbs Free Energy 0.435908 Eh
Sum of electronic and zero-point Energies -1258.709060 Eh
Sum of electronic and thermal Energies -1258.681393 Eh
Sum of electronic and thermal Enthalpies -1258.680449 Eh
Sum of electronic and thermal Free Energies -1258.773515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 0.0367 -2.1709 2.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3116 -167.4537 -171.5196 -0.2948 0.1402 -0.0740

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