GENERAL INFO

Title: 000284443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N
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: -632.030468873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.3657 0.6031 1.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6217 -80.5073 -94.5416 0.0065 -0.0113 3.4603

JOB |

Energies

Energy Value Units
SCF Done: -632.030467911 Eh
Zero-point correction 0.210146 Eh
Thermal correction to Energy 0.222747 Eh
Thermal correction to Enthalpy 0.223691 Eh
Thermal correction to Gibbs Free Energy 0.170417 Eh
Sum of electronic and zero-point Energies -631.820322 Eh
Sum of electronic and thermal Energies -631.807721 Eh
Sum of electronic and thermal Enthalpies -631.806777 Eh
Sum of electronic and thermal Free Energies -631.860051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 1.3766 -0.5776 1.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6214 -80.4097 -94.6783 -0.0147 -0.0022 -3.1756

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