GENERAL INFO

Title: 000218353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129553
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: -635.888857234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2061 -0.9772 -1.1128 1.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6053 -83.5990 -94.8425 -13.3476 7.4856 1.4585

JOB |

Energies

Energy Value Units
SCF Done: -635.888868670 Eh
Zero-point correction 0.294134 Eh
Thermal correction to Energy 0.308822 Eh
Thermal correction to Enthalpy 0.309766 Eh
Thermal correction to Gibbs Free Energy 0.252117 Eh
Sum of electronic and zero-point Energies -635.594735 Eh
Sum of electronic and thermal Energies -635.580047 Eh
Sum of electronic and thermal Enthalpies -635.579103 Eh
Sum of electronic and thermal Free Energies -635.636752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -0.9658 1.1201 1.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9613 -84.2320 -94.9227 13.5249 7.2388 -1.6881

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