GENERAL INFO

Title: 000259279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20N2
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: -1072.57579623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0982 4.3984 -0.1196 6.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3824 -99.0765 -168.1918 2.0752 2.3556 3.5499

JOB |

Energies

Energy Value Units
SCF Done: -1072.57575238 Eh
Zero-point correction 0.369545 Eh
Thermal correction to Energy 0.394215 Eh
Thermal correction to Enthalpy 0.395159 Eh
Thermal correction to Gibbs Free Energy 0.309485 Eh
Sum of electronic and zero-point Energies -1072.206207 Eh
Sum of electronic and thermal Energies -1072.181538 Eh
Sum of electronic and thermal Enthalpies -1072.180593 Eh
Sum of electronic and thermal Free Energies -1072.266267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2149 -6.0090 0.0259 6.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7551 -119.0824 -168.5044 -16.3992 -0.0272 0.5441

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