GENERAL INFO

Title: 000144640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -595.203446102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 1.4663 -1.5607 2.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2404 -88.1997 -84.3787 -1.2022 3.2354 -0.2306

JOB |

Energies

Energy Value Units
SCF Done: -595.203507608 Eh
Zero-point correction 0.225881 Eh
Thermal correction to Energy 0.238851 Eh
Thermal correction to Enthalpy 0.239796 Eh
Thermal correction to Gibbs Free Energy 0.185524 Eh
Sum of electronic and zero-point Energies -594.977627 Eh
Sum of electronic and thermal Energies -594.964656 Eh
Sum of electronic and thermal Enthalpies -594.963712 Eh
Sum of electronic and thermal Free Energies -595.017984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 -2.0080 -0.7480 2.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1881 -84.7633 -87.7067 3.4804 0.5024 -0.8822

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