GENERAL INFO

Title: 000200129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 N 4
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: -1182.13810052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 -0.1144 -0.0001 1.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6127 -149.6491 -175.5935 0.6100 0.0027 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1182.13809614 Eh
Zero-point correction 0.385603 Eh
Thermal correction to Energy 0.408110 Eh
Thermal correction to Enthalpy 0.409055 Eh
Thermal correction to Gibbs Free Energy 0.334825 Eh
Sum of electronic and zero-point Energies -1181.752493 Eh
Sum of electronic and thermal Energies -1181.729986 Eh
Sum of electronic and thermal Enthalpies -1181.729042 Eh
Sum of electronic and thermal Free Energies -1181.803272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9975 0.1095 0.0000 1.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9459 -149.6564 -175.5937 -0.5538 0.0000 0.0001

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