GENERAL INFO

Title: 000011775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -748.628578838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 -2.2537 -0.0002 2.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7272 -111.6959 -103.4621 -0.0923 0.0052 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -748.628578786 Eh
Zero-point correction 0.272748 Eh
Thermal correction to Energy 0.286301 Eh
Thermal correction to Enthalpy 0.287245 Eh
Thermal correction to Gibbs Free Energy 0.231650 Eh
Sum of electronic and zero-point Energies -748.355831 Eh
Sum of electronic and thermal Energies -748.342278 Eh
Sum of electronic and thermal Enthalpies -748.341334 Eh
Sum of electronic and thermal Free Energies -748.396929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -2.2538 0.0002 2.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7266 -111.6797 -103.4621 -0.0189 0.0053 0.0051

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