GENERAL INFO

Title: 000211475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.892010412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 1.1710 -1.2623 1.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0956 -87.2404 -95.2372 6.2084 4.3579 3.0303

JOB |

Energies

Energy Value Units
SCF Done: -635.892010249 Eh
Zero-point correction 0.292463 Eh
Thermal correction to Energy 0.307631 Eh
Thermal correction to Enthalpy 0.308576 Eh
Thermal correction to Gibbs Free Energy 0.251640 Eh
Sum of electronic and zero-point Energies -635.599547 Eh
Sum of electronic and thermal Energies -635.584379 Eh
Sum of electronic and thermal Enthalpies -635.583435 Eh
Sum of electronic and thermal Free Energies -635.640371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 1.1619 1.2710 1.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0255 -87.2843 -95.3571 -6.2838 4.1897 -3.0004

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