GENERAL INFO

Title: 000247962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N
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: -752.206701834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 -1.2197 -0.2528 1.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9537 -110.6757 -108.3349 -2.6328 2.8299 -0.6150

JOB |

Energies

Energy Value Units
SCF Done: -752.206652744 Eh
Zero-point correction 0.339751 Eh
Thermal correction to Energy 0.356936 Eh
Thermal correction to Enthalpy 0.357880 Eh
Thermal correction to Gibbs Free Energy 0.294114 Eh
Sum of electronic and zero-point Energies -751.866902 Eh
Sum of electronic and thermal Energies -751.849717 Eh
Sum of electronic and thermal Enthalpies -751.848773 Eh
Sum of electronic and thermal Free Energies -751.912539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1367 -1.2584 0.1848 1.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0985 -111.5609 -108.5015 2.0612 3.0083 0.0500

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