GENERAL INFO

Title: 000142807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -596.392266632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3493 -1.1045 1.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2135 -100.5711 -82.0143 0.0066 0.0015 -4.8436

JOB |

Energies

Energy Value Units
SCF Done: -596.392256976 Eh
Zero-point correction 0.252463 Eh
Thermal correction to Energy 0.263996 Eh
Thermal correction to Enthalpy 0.264940 Eh
Thermal correction to Gibbs Free Energy 0.216166 Eh
Sum of electronic and zero-point Energies -596.139794 Eh
Sum of electronic and thermal Energies -596.128261 Eh
Sum of electronic and thermal Enthalpies -596.127317 Eh
Sum of electronic and thermal Free Energies -596.176091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5365 -1.0266 1.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2160 -98.3064 -84.2922 0.0001 0.0000 7.7586

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