GENERAL INFO

Title: 000217768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -712.966353376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2763 -0.1386 0.2088 1.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0801 -108.3778 -100.5971 3.6771 -1.9978 1.1102

JOB |

Energies

Energy Value Units
SCF Done: -712.966273003 Eh
Zero-point correction 0.313569 Eh
Thermal correction to Energy 0.329292 Eh
Thermal correction to Enthalpy 0.330236 Eh
Thermal correction to Gibbs Free Energy 0.269299 Eh
Sum of electronic and zero-point Energies -712.652704 Eh
Sum of electronic and thermal Energies -712.636981 Eh
Sum of electronic and thermal Enthalpies -712.636037 Eh
Sum of electronic and thermal Free Energies -712.696974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2508 0.2153 -0.2841 1.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5590 -108.4339 -101.1985 -2.3460 2.1087 2.3260

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