GENERAL INFO

Title: 000027697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -598.808374447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 1.1786 -0.0093 1.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3951 -87.0433 -92.4347 6.5970 -0.0508 -0.0555

JOB |

Energies

Energy Value Units
SCF Done: -598.808366741 Eh
Zero-point correction 0.297307 Eh
Thermal correction to Energy 0.309688 Eh
Thermal correction to Enthalpy 0.310632 Eh
Thermal correction to Gibbs Free Energy 0.259506 Eh
Sum of electronic and zero-point Energies -598.511060 Eh
Sum of electronic and thermal Energies -598.498679 Eh
Sum of electronic and thermal Enthalpies -598.497735 Eh
Sum of electronic and thermal Free Energies -598.548860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3664 1.1764 -0.0015 1.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4086 -87.1625 -92.4353 -6.4420 0.0099 0.0057

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