GENERAL INFO

Title: 000175913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.092627400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8153 1.4171 0.0438 7.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2505 -70.9371 -114.8314 12.9246 0.1484 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -765.092606408 Eh
Zero-point correction 0.275943 Eh
Thermal correction to Energy 0.291069 Eh
Thermal correction to Enthalpy 0.292013 Eh
Thermal correction to Gibbs Free Energy 0.233727 Eh
Sum of electronic and zero-point Energies -764.816663 Eh
Sum of electronic and thermal Energies -764.801537 Eh
Sum of electronic and thermal Enthalpies -764.800593 Eh
Sum of electronic and thermal Free Energies -764.858879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4079 -1.2775 0.0581 7.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0724 -71.4857 -114.8310 12.0012 -0.2129 -0.0772

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