GENERAL INFO

Title: 000005025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -753.412744520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 0.7527 0.5008 0.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4037 -106.8200 -119.2335 1.0711 -4.8319 2.4020

JOB |

Energies

Energy Value Units
SCF Done: -753.412709180 Eh
Zero-point correction 0.361652 Eh
Thermal correction to Energy 0.380496 Eh
Thermal correction to Enthalpy 0.381440 Eh
Thermal correction to Gibbs Free Energy 0.309005 Eh
Sum of electronic and zero-point Energies -753.051057 Eh
Sum of electronic and thermal Energies -753.032213 Eh
Sum of electronic and thermal Enthalpies -753.031269 Eh
Sum of electronic and thermal Free Energies -753.103704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1244 0.7780 0.4619 0.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3472 -106.5644 -119.4841 0.8744 -4.8281 1.8370

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