GENERAL INFO

Title: 000236084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136699
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: -635.926266061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 1.3168 3.0945 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2150 -92.3277 -91.9530 6.4776 1.4087 -7.8546

JOB |

Energies

Energy Value Units
SCF Done: -635.926276698 Eh
Zero-point correction 0.291581 Eh
Thermal correction to Energy 0.306982 Eh
Thermal correction to Enthalpy 0.307926 Eh
Thermal correction to Gibbs Free Energy 0.247873 Eh
Sum of electronic and zero-point Energies -635.634696 Eh
Sum of electronic and thermal Energies -635.619295 Eh
Sum of electronic and thermal Enthalpies -635.618351 Eh
Sum of electronic and thermal Free Energies -635.678404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1399 3.0675 -1.1557 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7177 -99.5528 -84.7111 -7.1604 -3.3489 -0.8747

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