GENERAL INFO

Title: 000187330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1
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: -823.567270568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4508 -3.1755 -2.2094 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9809 -123.1356 -127.2471 -1.6533 -2.8912 -10.5909

JOB |

Energies

Energy Value Units
SCF Done: -823.567263764 Eh
Zero-point correction 0.263595 Eh
Thermal correction to Energy 0.279076 Eh
Thermal correction to Enthalpy 0.280021 Eh
Thermal correction to Gibbs Free Energy 0.220697 Eh
Sum of electronic and zero-point Energies -823.303668 Eh
Sum of electronic and thermal Energies -823.288187 Eh
Sum of electronic and thermal Enthalpies -823.287243 Eh
Sum of electronic and thermal Free Energies -823.346567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4958 -3.0413 2.3819 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8824 -121.6667 -128.7152 1.3015 -2.4970 10.3216

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