GENERAL INFO

Title: 000032408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19595
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: -673.718507016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6214 0.6165 0.7280 1.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1960 -95.0521 -102.1994 -1.3254 0.2930 -3.3724

JOB |

Energies

Energy Value Units
SCF Done: -673.718577011 Eh
Zero-point correction 0.284875 Eh
Thermal correction to Energy 0.299134 Eh
Thermal correction to Enthalpy 0.300079 Eh
Thermal correction to Gibbs Free Energy 0.243704 Eh
Sum of electronic and zero-point Energies -673.433702 Eh
Sum of electronic and thermal Energies -673.419443 Eh
Sum of electronic and thermal Enthalpies -673.418498 Eh
Sum of electronic and thermal Free Energies -673.474873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6309 -0.4293 0.8453 1.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4855 -93.9354 -103.3090 -1.6977 -0.0250 1.8171

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