GENERAL INFO

Title: 000116195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -790.262910939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2279 -1.2852 -0.7039 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1585 -108.5890 -112.4868 -3.0545 0.8459 -6.7677

JOB |

Energies

Energy Value Units
SCF Done: -790.262984142 Eh
Zero-point correction 0.350787 Eh
Thermal correction to Energy 0.366688 Eh
Thermal correction to Enthalpy 0.367632 Eh
Thermal correction to Gibbs Free Energy 0.308568 Eh
Sum of electronic and zero-point Energies -789.912197 Eh
Sum of electronic and thermal Energies -789.896296 Eh
Sum of electronic and thermal Enthalpies -789.895352 Eh
Sum of electronic and thermal Free Energies -789.954416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1264 -1.3166 0.6704 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9826 -111.3231 -112.1310 5.0818 2.6706 6.4981

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