GENERAL INFO

Title: 000224047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131293
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: -712.990943895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5800 -0.8078 0.1195 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5908 -96.1179 -113.6649 0.3901 -0.1026 -3.0102

JOB |

Energies

Energy Value Units
SCF Done: -712.990945179 Eh
Zero-point correction 0.312215 Eh
Thermal correction to Energy 0.328445 Eh
Thermal correction to Enthalpy 0.329389 Eh
Thermal correction to Gibbs Free Energy 0.268495 Eh
Sum of electronic and zero-point Energies -712.678730 Eh
Sum of electronic and thermal Energies -712.662501 Eh
Sum of electronic and thermal Enthalpies -712.661556 Eh
Sum of electronic and thermal Free Energies -712.722450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5789 0.8074 0.1386 3.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0863 -96.3732 -113.4372 0.5956 0.2241 3.6023

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