GENERAL INFO

Title: 000157256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95109
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: -595.267542387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 1.9010 0.0003 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6043 -74.1611 -94.9441 -3.5618 -0.1172 -0.0469

JOB |

Energies

Energy Value Units
SCF Done: -595.267557952 Eh
Zero-point correction 0.228099 Eh
Thermal correction to Energy 0.240721 Eh
Thermal correction to Enthalpy 0.241665 Eh
Thermal correction to Gibbs Free Energy 0.189347 Eh
Sum of electronic and zero-point Energies -595.039459 Eh
Sum of electronic and thermal Energies -595.026837 Eh
Sum of electronic and thermal Enthalpies -595.025893 Eh
Sum of electronic and thermal Free Energies -595.078211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3477 -1.8867 -0.0076 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2568 -74.5655 -94.9452 3.7120 0.0093 0.0262

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