GENERAL INFO

Title: 000092259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -634.714989010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.0468 0.7230 3.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1630 -100.8193 -92.9873 0.0012 -0.0083 -2.0495

JOB |

Energies

Energy Value Units
SCF Done: -634.714977671 Eh
Zero-point correction 0.266871 Eh
Thermal correction to Energy 0.282618 Eh
Thermal correction to Enthalpy 0.283562 Eh
Thermal correction to Gibbs Free Energy 0.220262 Eh
Sum of electronic and zero-point Energies -634.448106 Eh
Sum of electronic and thermal Energies -634.432360 Eh
Sum of electronic and thermal Enthalpies -634.431416 Eh
Sum of electronic and thermal Free Energies -634.494716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.1301 0.1029 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1687 -100.9087 -92.4779 0.0079 0.0030 0.0537

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