GENERAL INFO

Title: 000025023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17773
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: -673.716808558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.6163 -0.8190 1.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9961 -94.4422 -98.2538 -4.0777 3.4094 0.7373

JOB |

Energies

Energy Value Units
SCF Done: -673.716805940 Eh
Zero-point correction 0.285428 Eh
Thermal correction to Energy 0.299404 Eh
Thermal correction to Enthalpy 0.300348 Eh
Thermal correction to Gibbs Free Energy 0.243332 Eh
Sum of electronic and zero-point Energies -673.431378 Eh
Sum of electronic and thermal Energies -673.417402 Eh
Sum of electronic and thermal Enthalpies -673.416458 Eh
Sum of electronic and thermal Free Energies -673.473474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 0.7985 -0.6420 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3888 -94.4490 -98.9334 -3.1453 -4.1790 0.0493

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