GENERAL INFO

Title: 000164561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2
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: -686.213147830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0086 3.2191 0.0004 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8930 -78.1126 -105.1385 3.6607 -0.0004 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -686.213147748 Eh
Zero-point correction 0.208531 Eh
Thermal correction to Energy 0.220042 Eh
Thermal correction to Enthalpy 0.220986 Eh
Thermal correction to Gibbs Free Energy 0.171095 Eh
Sum of electronic and zero-point Energies -686.004616 Eh
Sum of electronic and thermal Energies -685.993106 Eh
Sum of electronic and thermal Enthalpies -685.992162 Eh
Sum of electronic and thermal Free Energies -686.042053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0206 3.2041 0.0004 5.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0680 -78.0737 -105.1385 3.6236 -0.0002 0.0019

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