GENERAL INFO

Title: 000027048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -633.547210876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9053 2.1876 -0.0804 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1456 -82.5748 -92.3923 -11.7197 1.2044 -1.5736

JOB |

Energies

Energy Value Units
SCF Done: -633.547230527 Eh
Zero-point correction 0.248570 Eh
Thermal correction to Energy 0.262508 Eh
Thermal correction to Enthalpy 0.263452 Eh
Thermal correction to Gibbs Free Energy 0.208525 Eh
Sum of electronic and zero-point Energies -633.298660 Eh
Sum of electronic and thermal Energies -633.284723 Eh
Sum of electronic and thermal Enthalpies -633.283779 Eh
Sum of electronic and thermal Free Energies -633.338706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4176 -2.7175 -0.0459 3.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9810 -87.3397 -92.4254 -11.8923 -1.2800 1.2888

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