GENERAL INFO

Title: 000060650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1225.13774519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 -1.8262 1.9679 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4262 -176.1540 -172.1707 11.8510 -8.0474 5.0512

JOB |

Energies

Energy Value Units
SCF Done: -1225.13762238 Eh
Zero-point correction 0.494375 Eh
Thermal correction to Energy 0.521938 Eh
Thermal correction to Enthalpy 0.522883 Eh
Thermal correction to Gibbs Free Energy 0.432313 Eh
Sum of electronic and zero-point Energies -1224.643247 Eh
Sum of electronic and thermal Energies -1224.615684 Eh
Sum of electronic and thermal Enthalpies -1224.614740 Eh
Sum of electronic and thermal Free Energies -1224.705310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 2.7746 0.1173 2.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9733 -179.6123 -169.7817 -7.3371 0.1742 -3.3341

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