GENERAL INFO

Title: 000272127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H23N
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: -1172.01127603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0050 -0.3725 0.0053 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5928 -143.9154 -191.3661 0.1981 -0.0929 -0.2341

JOB |

Energies

Energy Value Units
SCF Done: -1172.01124456 Eh
Zero-point correction 0.423736 Eh
Thermal correction to Energy 0.449216 Eh
Thermal correction to Enthalpy 0.450160 Eh
Thermal correction to Gibbs Free Energy 0.363481 Eh
Sum of electronic and zero-point Energies -1171.587509 Eh
Sum of electronic and thermal Energies -1171.562029 Eh
Sum of electronic and thermal Enthalpies -1171.561084 Eh
Sum of electronic and thermal Free Energies -1171.647764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0163 -0.3060 -0.0010 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6048 -143.9206 -191.3664 0.0272 0.0029 0.0764

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