GENERAL INFO

Title: 000214021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N
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: -983.316102598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1369 0.2354 0.2160 13.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5516 -119.4006 -126.9842 -0.9812 6.3093 0.0306

JOB |

Energies

Energy Value Units
SCF Done: -983.316109213 Eh
Zero-point correction 0.436483 Eh
Thermal correction to Energy 0.457115 Eh
Thermal correction to Enthalpy 0.458059 Eh
Thermal correction to Gibbs Free Energy 0.387455 Eh
Sum of electronic and zero-point Energies -982.879627 Eh
Sum of electronic and thermal Energies -982.858994 Eh
Sum of electronic and thermal Enthalpies -982.858050 Eh
Sum of electronic and thermal Free Energies -982.928654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2275 -0.0058 0.2511 12.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3083 -119.4180 -127.0207 -0.0235 -6.2135 0.0099

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