GENERAL INFO

Title: 000056344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36565
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: -748.657410687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3178 1.7197 -0.1971 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5812 -97.7001 -116.6261 2.6767 -0.2077 0.3050

JOB |

Energies

Energy Value Units
SCF Done: -748.657410688 Eh
Zero-point correction 0.274189 Eh
Thermal correction to Energy 0.288890 Eh
Thermal correction to Enthalpy 0.289834 Eh
Thermal correction to Gibbs Free Energy 0.232811 Eh
Sum of electronic and zero-point Energies -748.383222 Eh
Sum of electronic and thermal Energies -748.368521 Eh
Sum of electronic and thermal Enthalpies -748.367576 Eh
Sum of electronic and thermal Free Energies -748.424600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 1.7077 0.2011 1.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3972 -97.8922 -116.6300 -2.5300 -0.0591 -0.2619

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