GENERAL INFO

Title: 000213272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124898
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: -790.276518738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6202 0.1256 0.2824 0.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6430 -116.0627 -115.0937 2.6607 -0.6162 -4.7585

JOB |

Energies

Energy Value Units
SCF Done: -790.276522239 Eh
Zero-point correction 0.348719 Eh
Thermal correction to Energy 0.365149 Eh
Thermal correction to Enthalpy 0.366093 Eh
Thermal correction to Gibbs Free Energy 0.304573 Eh
Sum of electronic and zero-point Energies -789.927803 Eh
Sum of electronic and thermal Energies -789.911373 Eh
Sum of electronic and thermal Enthalpies -789.910429 Eh
Sum of electronic and thermal Free Energies -789.971949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6167 0.1523 -0.2765 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0924 -115.5353 -115.2984 -2.7823 -0.3665 4.8220

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