GENERAL INFO

Title: 000296819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2
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: -1034.55739023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3474 1.2232 -0.1248 1.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1365 -148.8699 -140.4645 -2.7200 -4.9579 -5.2956

JOB |

Energies

Energy Value Units
SCF Done: -1034.55737525 Eh
Zero-point correction 0.368295 Eh
Thermal correction to Energy 0.388838 Eh
Thermal correction to Enthalpy 0.389783 Eh
Thermal correction to Gibbs Free Energy 0.316559 Eh
Sum of electronic and zero-point Energies -1034.189080 Eh
Sum of electronic and thermal Energies -1034.168537 Eh
Sum of electronic and thermal Enthalpies -1034.167593 Eh
Sum of electronic and thermal Free Energies -1034.240816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3674 1.1647 0.3170 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2565 -150.2583 -139.0077 3.6710 -4.5388 3.6313

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