GENERAL INFO

Title: 000260551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2
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: -1037.03162393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9138 -3.9326 0.5310 4.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3544 -140.1138 -157.7631 3.8728 -1.7961 -9.3382

JOB |

Energies

Energy Value Units
SCF Done: -1037.03159708 Eh
Zero-point correction 0.412082 Eh
Thermal correction to Energy 0.436076 Eh
Thermal correction to Enthalpy 0.437020 Eh
Thermal correction to Gibbs Free Energy 0.357371 Eh
Sum of electronic and zero-point Energies -1036.619515 Eh
Sum of electronic and thermal Energies -1036.595521 Eh
Sum of electronic and thermal Enthalpies -1036.594577 Eh
Sum of electronic and thermal Free Energies -1036.674226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1320 -3.7834 0.3435 4.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1327 -136.4361 -160.9742 -6.8640 -0.1316 4.6649

Report data Creative Commons License
This HTML file Creative Commons License