GENERAL INFO

Title: 000214061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.518835350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0108 -0.6585 -0.8661 13.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2598 -125.8766 -129.6777 -2.9137 6.0993 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -984.518890019 Eh
Zero-point correction 0.459319 Eh
Thermal correction to Energy 0.480385 Eh
Thermal correction to Enthalpy 0.481329 Eh
Thermal correction to Gibbs Free Energy 0.410587 Eh
Sum of electronic and zero-point Energies -984.059571 Eh
Sum of electronic and thermal Energies -984.038505 Eh
Sum of electronic and thermal Enthalpies -984.037561 Eh
Sum of electronic and thermal Free Energies -984.108303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3140 -0.3519 0.5927 12.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1529 -125.9566 -129.5247 1.6151 7.3344 0.8965

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