GENERAL INFO

Title: 000142220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76557
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: -634.434221221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0178 0.1027 -1.7337 2.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4884 -105.2184 -87.6501 3.2469 3.0759 -3.3045

JOB |

Energies

Energy Value Units
SCF Done: -634.434297458 Eh
Zero-point correction 0.257022 Eh
Thermal correction to Energy 0.269410 Eh
Thermal correction to Enthalpy 0.270354 Eh
Thermal correction to Gibbs Free Energy 0.218926 Eh
Sum of electronic and zero-point Energies -634.177275 Eh
Sum of electronic and thermal Energies -634.164887 Eh
Sum of electronic and thermal Enthalpies -634.163943 Eh
Sum of electronic and thermal Free Energies -634.215372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0031 0.0994 1.7425 2.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1901 -105.2844 -87.9239 -2.2190 2.9501 3.8609

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