GENERAL INFO

Title: 000104177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -673.729661502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 -0.4428 -0.7533 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9987 -96.7804 -98.2088 1.5501 5.5877 1.0542

JOB |

Energies

Energy Value Units
SCF Done: -673.729649899 Eh
Zero-point correction 0.286284 Eh
Thermal correction to Energy 0.300434 Eh
Thermal correction to Enthalpy 0.301378 Eh
Thermal correction to Gibbs Free Energy 0.245072 Eh
Sum of electronic and zero-point Energies -673.443366 Eh
Sum of electronic and thermal Energies -673.429216 Eh
Sum of electronic and thermal Enthalpies -673.428272 Eh
Sum of electronic and thermal Free Energies -673.484578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9168 -0.4039 0.7648 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9854 -96.9550 -98.2403 -1.1797 5.5262 -1.0058

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