GENERAL INFO

Title: 000009134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8274
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: -823.612766811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4530 0.0001 2.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4640 -95.2463 -129.7926 0.0002 2.3111 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -823.612764913 Eh
Zero-point correction 0.266597 Eh
Thermal correction to Energy 0.280870 Eh
Thermal correction to Enthalpy 0.281814 Eh
Thermal correction to Gibbs Free Energy 0.225915 Eh
Sum of electronic and zero-point Energies -823.346168 Eh
Sum of electronic and thermal Energies -823.331895 Eh
Sum of electronic and thermal Enthalpies -823.330951 Eh
Sum of electronic and thermal Free Energies -823.386850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4531 0.0001 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4380 -95.1848 -129.8186 0.0000 2.1760 0.0003

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