GENERAL INFO

Title: 000023638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -634.426361568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5109 -0.1487 -0.0002 1.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4503 -94.1674 -83.2280 -5.8600 -0.0034 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -634.426367134 Eh
Zero-point correction 0.256184 Eh
Thermal correction to Energy 0.269444 Eh
Thermal correction to Enthalpy 0.270388 Eh
Thermal correction to Gibbs Free Energy 0.214925 Eh
Sum of electronic and zero-point Energies -634.170183 Eh
Sum of electronic and thermal Energies -634.156923 Eh
Sum of electronic and thermal Enthalpies -634.155979 Eh
Sum of electronic and thermal Free Energies -634.211442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5075 -0.1811 0.0001 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2263 -94.3967 -83.2278 -5.7439 0.0031 0.0111

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