GENERAL INFO

Title: 000290946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H17N
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: -1016.26629710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.2190 0.0126 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6956 -120.8991 -162.2575 -0.0007 -0.0010 1.0523

JOB |

Energies

Energy Value Units
SCF Done: -1016.26629414 Eh
Zero-point correction 0.338078 Eh
Thermal correction to Energy 0.356318 Eh
Thermal correction to Enthalpy 0.357263 Eh
Thermal correction to Gibbs Free Energy 0.289735 Eh
Sum of electronic and zero-point Energies -1015.928216 Eh
Sum of electronic and thermal Energies -1015.909976 Eh
Sum of electronic and thermal Enthalpies -1015.909032 Eh
Sum of electronic and thermal Free Energies -1015.976560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2189 -0.0149 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6955 -120.8585 -162.2838 -0.0001 0.0048 0.1304

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