GENERAL INFO

Title: 000114645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -670.106302002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1958 1.0669 0.0002 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5035 -88.1413 -104.3679 4.1973 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -670.106302192 Eh
Zero-point correction 0.216725 Eh
Thermal correction to Energy 0.228769 Eh
Thermal correction to Enthalpy 0.229713 Eh
Thermal correction to Gibbs Free Energy 0.178566 Eh
Sum of electronic and zero-point Energies -669.889577 Eh
Sum of electronic and thermal Energies -669.877533 Eh
Sum of electronic and thermal Enthalpies -669.876589 Eh
Sum of electronic and thermal Free Energies -669.927736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1972 1.0613 0.0002 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7042 -88.1314 -104.3679 4.2446 -0.0001 -0.0005

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