GENERAL INFO

Title: 000079403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51390
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: -596.422725274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9494 -0.2974 -0.0545 1.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0423 -86.0631 -88.2700 -2.9194 0.2387 0.1009

JOB |

Energies

Energy Value Units
SCF Done: -596.422727529 Eh
Zero-point correction 0.248974 Eh
Thermal correction to Energy 0.262120 Eh
Thermal correction to Enthalpy 0.263064 Eh
Thermal correction to Gibbs Free Energy 0.207532 Eh
Sum of electronic and zero-point Energies -596.173754 Eh
Sum of electronic and thermal Energies -596.160607 Eh
Sum of electronic and thermal Enthalpies -596.159663 Eh
Sum of electronic and thermal Free Energies -596.215196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9516 0.2867 0.0340 1.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7522 -86.0954 -88.2734 2.8946 -0.4331 -0.0473

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