GENERAL INFO

Title: 000104182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -712.972850005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1452 0.1483 0.0510 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2785 -105.9295 -103.0433 -3.0281 -3.7889 -1.4304

JOB |

Energies

Energy Value Units
SCF Done: -712.972779560 Eh
Zero-point correction 0.313659 Eh
Thermal correction to Energy 0.329248 Eh
Thermal correction to Enthalpy 0.330193 Eh
Thermal correction to Gibbs Free Energy 0.269828 Eh
Sum of electronic and zero-point Energies -712.659121 Eh
Sum of electronic and thermal Energies -712.643531 Eh
Sum of electronic and thermal Enthalpies -712.642587 Eh
Sum of electronic and thermal Free Energies -712.702952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1552 -0.0404 0.0225 1.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8201 -106.6405 -102.9821 -2.1143 3.3534 1.6160

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