GENERAL INFO

Title: 000099972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63104
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: -673.734445352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9653 -0.1499 -0.7862 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7019 -90.8693 -106.2551 0.2267 1.8497 0.3191

JOB |

Energies

Energy Value Units
SCF Done: -673.734462547 Eh
Zero-point correction 0.287142 Eh
Thermal correction to Energy 0.300458 Eh
Thermal correction to Enthalpy 0.301402 Eh
Thermal correction to Gibbs Free Energy 0.246829 Eh
Sum of electronic and zero-point Energies -673.447320 Eh
Sum of electronic and thermal Energies -673.434005 Eh
Sum of electronic and thermal Enthalpies -673.433061 Eh
Sum of electronic and thermal Free Energies -673.487633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 -0.1456 0.7839 1.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9881 -90.8763 -106.2778 -0.1842 1.7002 -0.1885

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