GENERAL INFO

Title: 000243909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N
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: -792.698241088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8715 -2.6976 0.0697 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6873 -110.6244 -124.8220 -8.3091 1.1825 -0.6852

JOB |

Energies

Energy Value Units
SCF Done: -792.698373976 Eh
Zero-point correction 0.394427 Eh
Thermal correction to Energy 0.412260 Eh
Thermal correction to Enthalpy 0.413204 Eh
Thermal correction to Gibbs Free Energy 0.349022 Eh
Sum of electronic and zero-point Energies -792.303947 Eh
Sum of electronic and thermal Energies -792.286114 Eh
Sum of electronic and thermal Enthalpies -792.285170 Eh
Sum of electronic and thermal Free Energies -792.349352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7964 2.7194 -0.1111 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4827 -111.3579 -124.8096 8.9715 -1.3271 -0.7991

Report data Creative Commons License
This HTML file Creative Commons License