GENERAL INFO

Title: 000149415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 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: -710.739426146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6254 1.0426 -3.7987 4.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6932 -100.5885 -98.4359 4.3967 -16.8500 -2.7688

JOB |

Energies

Energy Value Units
SCF Done: -710.739402468 Eh
Zero-point correction 0.280725 Eh
Thermal correction to Energy 0.296313 Eh
Thermal correction to Enthalpy 0.297257 Eh
Thermal correction to Gibbs Free Energy 0.237604 Eh
Sum of electronic and zero-point Energies -710.458677 Eh
Sum of electronic and thermal Energies -710.443090 Eh
Sum of electronic and thermal Enthalpies -710.442145 Eh
Sum of electronic and thermal Free Energies -710.501798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6068 3.3983 -2.0075 4.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9352 -97.0114 -102.3735 14.2726 -8.7093 -0.9878

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