GENERAL INFO

Title: 000110817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1
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: -714.165415661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2167 0.7084 -0.5982 0.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7375 -99.1299 -108.1369 -2.7987 -3.9160 -2.5716

JOB |

Energies

Energy Value Units
SCF Done: -714.165380471 Eh
Zero-point correction 0.333165 Eh
Thermal correction to Energy 0.350655 Eh
Thermal correction to Enthalpy 0.351599 Eh
Thermal correction to Gibbs Free Energy 0.284885 Eh
Sum of electronic and zero-point Energies -713.832215 Eh
Sum of electronic and thermal Energies -713.814726 Eh
Sum of electronic and thermal Enthalpies -713.813781 Eh
Sum of electronic and thermal Free Energies -713.880495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 -0.7224 0.5479 0.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4051 -99.4503 -108.3121 3.1645 3.9926 -2.2618

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