GENERAL INFO

Title: 000191086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -635.671928596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4107 -0.3917 -1.1026 1.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0132 -84.5841 -94.3719 -2.3056 3.4728 4.7095

JOB |

Energies

Energy Value Units
SCF Done: -635.671927259 Eh
Zero-point correction 0.277402 Eh
Thermal correction to Energy 0.291634 Eh
Thermal correction to Enthalpy 0.292578 Eh
Thermal correction to Gibbs Free Energy 0.234564 Eh
Sum of electronic and zero-point Energies -635.394525 Eh
Sum of electronic and thermal Energies -635.380293 Eh
Sum of electronic and thermal Enthalpies -635.379349 Eh
Sum of electronic and thermal Free Energies -635.437363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4019 0.4408 -1.0873 1.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8686 -84.4370 -94.7376 -2.4086 -3.3890 -4.4325

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