GENERAL INFO

Title: 000033231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -715.357352311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3264 0.3110 -0.5080 1.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3402 -103.4447 -110.9014 0.8985 -3.6736 4.1275

JOB |

Energies

Energy Value Units
SCF Done: -715.357351678 Eh
Zero-point correction 0.355701 Eh
Thermal correction to Energy 0.373703 Eh
Thermal correction to Enthalpy 0.374648 Eh
Thermal correction to Gibbs Free Energy 0.308825 Eh
Sum of electronic and zero-point Energies -715.001651 Eh
Sum of electronic and thermal Energies -714.983648 Eh
Sum of electronic and thermal Enthalpies -714.982704 Eh
Sum of electronic and thermal Free Energies -715.048527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3003 -0.2145 -0.6143 1.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3393 -103.6244 -111.1646 0.8953 3.2440 -4.1991

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