GENERAL INFO

Title: 000191174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 3
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: -826.607838305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5407 1.4561 0.0176 1.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1031 -121.3912 -98.9937 6.3241 -13.8390 2.3720

JOB |

Energies

Energy Value Units
SCF Done: -826.607740085 Eh
Zero-point correction 0.346164 Eh
Thermal correction to Energy 0.367188 Eh
Thermal correction to Enthalpy 0.368133 Eh
Thermal correction to Gibbs Free Energy 0.296168 Eh
Sum of electronic and zero-point Energies -826.261576 Eh
Sum of electronic and thermal Energies -826.240552 Eh
Sum of electronic and thermal Enthalpies -826.239607 Eh
Sum of electronic and thermal Free Energies -826.311572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6737 1.3744 0.2618 1.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5376 -119.9864 -96.8413 8.3999 -11.4568 -2.5764

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