GENERAL INFO

Title: 000292243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N
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: -673.700963445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3072 -1.1664 0.7533 3.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2529 -99.7959 -97.5748 -5.7736 -3.2276 -3.9083

JOB |

Energies

Energy Value Units
SCF Done: -673.700917019 Eh
Zero-point correction 0.282267 Eh
Thermal correction to Energy 0.298076 Eh
Thermal correction to Enthalpy 0.299020 Eh
Thermal correction to Gibbs Free Energy 0.238316 Eh
Sum of electronic and zero-point Energies -673.418650 Eh
Sum of electronic and thermal Energies -673.402841 Eh
Sum of electronic and thermal Enthalpies -673.401897 Eh
Sum of electronic and thermal Free Energies -673.462601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3341 -1.3231 0.0534 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1483 -94.6761 -103.8551 0.8664 -3.4389 0.4052

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