GENERAL INFO

Title: 000256032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155963
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: -790.259305950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6720 -0.5012 3.1535 4.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5867 -106.9221 -127.0409 -1.5574 4.4162 1.5268

JOB |

Energies

Energy Value Units
SCF Done: -790.259294516 Eh
Zero-point correction 0.343577 Eh
Thermal correction to Energy 0.362858 Eh
Thermal correction to Enthalpy 0.363802 Eh
Thermal correction to Gibbs Free Energy 0.294017 Eh
Sum of electronic and zero-point Energies -789.915717 Eh
Sum of electronic and thermal Energies -789.896437 Eh
Sum of electronic and thermal Enthalpies -789.895493 Eh
Sum of electronic and thermal Free Energies -789.965277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5753 -0.6385 -3.2092 4.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7743 -107.2067 -127.5211 2.2891 4.1400 -2.4137

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