GENERAL INFO

Title: 000126717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -597.549895300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5919 -0.1905 0.7773 0.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1858 -82.3106 -93.9624 1.1035 -3.2335 -0.9503

JOB |

Energies

Energy Value Units
SCF Done: -597.549894883 Eh
Zero-point correction 0.272111 Eh
Thermal correction to Energy 0.285400 Eh
Thermal correction to Enthalpy 0.286344 Eh
Thermal correction to Gibbs Free Energy 0.231580 Eh
Sum of electronic and zero-point Energies -597.277784 Eh
Sum of electronic and thermal Energies -597.264495 Eh
Sum of electronic and thermal Enthalpies -597.263551 Eh
Sum of electronic and thermal Free Energies -597.318315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5946 0.1835 0.7770 0.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3392 -82.3265 -93.9920 1.0587 3.0840 1.0406

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