GENERAL INFO

Title: 000268989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N
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: -748.649919702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9737 1.7975 -0.0159 2.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8712 -94.5429 -119.7402 2.3933 0.2659 -0.2949

JOB |

Energies

Energy Value Units
SCF Done: -748.649919336 Eh
Zero-point correction 0.272598 Eh
Thermal correction to Energy 0.288158 Eh
Thermal correction to Enthalpy 0.289102 Eh
Thermal correction to Gibbs Free Energy 0.228491 Eh
Sum of electronic and zero-point Energies -748.377321 Eh
Sum of electronic and thermal Energies -748.361762 Eh
Sum of electronic and thermal Enthalpies -748.360817 Eh
Sum of electronic and thermal Free Energies -748.421429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9993 1.7835 -0.0008 2.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8332 -94.7412 -119.7465 -2.2130 0.0009 -0.0063

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