GENERAL INFO

Title: 000089550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58011
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: -673.694757324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 0.7244 -0.5147 1.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7636 -97.5044 -98.5816 -0.5582 3.7500 3.1254

JOB |

Energies

Energy Value Units
SCF Done: -673.694712315 Eh
Zero-point correction 0.282896 Eh
Thermal correction to Energy 0.298510 Eh
Thermal correction to Enthalpy 0.299455 Eh
Thermal correction to Gibbs Free Energy 0.238577 Eh
Sum of electronic and zero-point Energies -673.411816 Eh
Sum of electronic and thermal Energies -673.396202 Eh
Sum of electronic and thermal Enthalpies -673.395258 Eh
Sum of electronic and thermal Free Energies -673.456135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7482 0.8378 0.6728 1.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4371 -96.7182 -99.7908 -1.2739 2.1979 -3.4467

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