GENERAL INFO

Title: 000219155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N
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: -863.974526850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7183 1.7238 -3.2782 3.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5254 -122.2007 -132.8747 -3.0758 -5.1136 5.3436

JOB |

Energies

Energy Value Units
SCF Done: -863.974506803 Eh
Zero-point correction 0.311419 Eh
Thermal correction to Energy 0.329838 Eh
Thermal correction to Enthalpy 0.330782 Eh
Thermal correction to Gibbs Free Energy 0.262544 Eh
Sum of electronic and zero-point Energies -863.663088 Eh
Sum of electronic and thermal Energies -863.644669 Eh
Sum of electronic and thermal Enthalpies -863.643725 Eh
Sum of electronic and thermal Free Energies -863.711963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8499 1.7900 -3.2105 3.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9726 -122.4921 -133.3001 -3.1123 -4.3123 5.3843

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