GENERAL INFO

Title: 000225566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31N
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: -986.556133084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8828 -0.0275 -0.9960 3.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2144 -135.2873 -156.6664 0.1513 -0.5504 -0.5771

JOB |

Energies

Energy Value Units
SCF Done: -986.556133179 Eh
Zero-point correction 0.485454 Eh
Thermal correction to Energy 0.510600 Eh
Thermal correction to Enthalpy 0.511544 Eh
Thermal correction to Gibbs Free Energy 0.425620 Eh
Sum of electronic and zero-point Energies -986.070679 Eh
Sum of electronic and thermal Energies -986.045533 Eh
Sum of electronic and thermal Enthalpies -986.044589 Eh
Sum of electronic and thermal Free Energies -986.130514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8822 -0.0248 0.9978 3.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8400 -135.2714 -156.7032 0.1517 0.0542 -0.0726

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