GENERAL INFO

Title: 000114240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -751.027395173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1633 -0.7604 -0.4956 6.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6989 -107.3084 -112.6149 4.2730 2.1958 -7.6306

JOB |

Energies

Energy Value Units
SCF Done: -751.027401455 Eh
Zero-point correction 0.315230 Eh
Thermal correction to Energy 0.333427 Eh
Thermal correction to Enthalpy 0.334371 Eh
Thermal correction to Gibbs Free Energy 0.266904 Eh
Sum of electronic and zero-point Energies -750.712172 Eh
Sum of electronic and thermal Energies -750.693974 Eh
Sum of electronic and thermal Enthalpies -750.693030 Eh
Sum of electronic and thermal Free Energies -750.760497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1702 -0.7108 0.4822 6.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7760 -107.9262 -111.8444 -3.7573 2.3409 7.8216

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