GENERAL INFO

Title: 000244384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N
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: -790.260068414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 0.2376 -3.5929 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6020 -121.7851 -123.3006 3.4540 0.6439 -2.8399

JOB |

Energies

Energy Value Units
SCF Done: -790.260079866 Eh
Zero-point correction 0.343110 Eh
Thermal correction to Energy 0.362498 Eh
Thermal correction to Enthalpy 0.363442 Eh
Thermal correction to Gibbs Free Energy 0.294694 Eh
Sum of electronic and zero-point Energies -789.916970 Eh
Sum of electronic and thermal Energies -789.897582 Eh
Sum of electronic and thermal Enthalpies -789.896638 Eh
Sum of electronic and thermal Free Energies -789.965385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 0.2429 -3.5990 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6012 -121.8323 -123.5006 3.4546 0.7291 -2.6274

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