GENERAL INFO

Title: 000163849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.547359194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5118 -0.0475 0.0003 9.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1058 -73.7556 -71.5660 1.0767 0.0006 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -557.547362823 Eh
Zero-point correction 0.234033 Eh
Thermal correction to Energy 0.245985 Eh
Thermal correction to Enthalpy 0.246929 Eh
Thermal correction to Gibbs Free Energy 0.195363 Eh
Sum of electronic and zero-point Energies -557.313330 Eh
Sum of electronic and thermal Energies -557.301378 Eh
Sum of electronic and thermal Enthalpies -557.300434 Eh
Sum of electronic and thermal Free Energies -557.352000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0824 -0.0575 0.0000 9.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7487 -73.7749 -71.5660 0.9053 0.0002 -0.0038

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