GENERAL INFO

Title: 000032948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -676.314684604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7262 0.0674 -3.4932 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9298 -97.9618 -97.0229 5.4327 -8.6841 -0.1633

JOB |

Energies

Energy Value Units
SCF Done: -676.314682284 Eh
Zero-point correction 0.336962 Eh
Thermal correction to Energy 0.356055 Eh
Thermal correction to Enthalpy 0.356999 Eh
Thermal correction to Gibbs Free Energy 0.286953 Eh
Sum of electronic and zero-point Energies -675.977721 Eh
Sum of electronic and thermal Energies -675.958628 Eh
Sum of electronic and thermal Enthalpies -675.957684 Eh
Sum of electronic and thermal Free Energies -676.027729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6968 -0.0650 -3.4993 3.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7044 -97.9162 -97.7012 5.2101 -8.5094 0.0175

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