GENERAL INFO

Title: 000233423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N
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: -753.409767079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 0.0233 0.7049 0.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8685 -104.8242 -110.4605 4.4975 -1.5230 2.3958

JOB |

Energies

Energy Value Units
SCF Done: -753.409680428 Eh
Zero-point correction 0.358908 Eh
Thermal correction to Energy 0.377749 Eh
Thermal correction to Enthalpy 0.378693 Eh
Thermal correction to Gibbs Free Energy 0.309990 Eh
Sum of electronic and zero-point Energies -753.050772 Eh
Sum of electronic and thermal Energies -753.031931 Eh
Sum of electronic and thermal Enthalpies -753.030987 Eh
Sum of electronic and thermal Free Energies -753.099690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 -0.0024 0.7077 0.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9372 -110.6785 -110.6044 6.9319 0.3495 -3.2427

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