GENERAL INFO

Title: 000150342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -710.525085544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4145 0.5155 1.2303 1.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4500 -93.3235 -108.7943 0.1635 -6.5623 5.0869

JOB |

Energies

Energy Value Units
SCF Done: -710.525104905 Eh
Zero-point correction 0.266391 Eh
Thermal correction to Energy 0.280893 Eh
Thermal correction to Enthalpy 0.281837 Eh
Thermal correction to Gibbs Free Energy 0.224380 Eh
Sum of electronic and zero-point Energies -710.258714 Eh
Sum of electronic and thermal Energies -710.244212 Eh
Sum of electronic and thermal Enthalpies -710.243268 Eh
Sum of electronic and thermal Free Energies -710.300725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4586 -0.4666 1.2342 1.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3827 -93.5259 -108.7919 0.2830 6.5547 -4.9500

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