GENERAL INFO

Title: 000180095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -596.803211603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8669 0.0418 0.0000 9.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1398 -78.4803 -77.8553 0.2199 -0.0008 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -596.803211600 Eh
Zero-point correction 0.260991 Eh
Thermal correction to Energy 0.273880 Eh
Thermal correction to Enthalpy 0.274824 Eh
Thermal correction to Gibbs Free Energy 0.221589 Eh
Sum of electronic and zero-point Energies -596.542221 Eh
Sum of electronic and thermal Energies -596.529332 Eh
Sum of electronic and thermal Enthalpies -596.528388 Eh
Sum of electronic and thermal Free Energies -596.581622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4836 0.0473 -0.0001 9.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6840 -78.4802 -77.8553 -0.2276 -0.0006 -0.0044

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