GENERAL INFO

Title: 000190902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 3
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: -1128.03758643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1344 -1.3066 -2.4588 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1891 -155.6510 -153.6798 4.5950 -0.1715 7.9524

JOB |

Energies

Energy Value Units
SCF Done: -1128.03757662 Eh
Zero-point correction 0.393664 Eh
Thermal correction to Energy 0.416110 Eh
Thermal correction to Enthalpy 0.417054 Eh
Thermal correction to Gibbs Free Energy 0.340248 Eh
Sum of electronic and zero-point Energies -1127.643913 Eh
Sum of electronic and thermal Energies -1127.621467 Eh
Sum of electronic and thermal Enthalpies -1127.620523 Eh
Sum of electronic and thermal Free Energies -1127.697329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1268 2.7803 0.1646 2.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9917 -147.2386 -162.3539 -2.2232 3.3434 -2.5475

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