GENERAL INFO

Title: 000132440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 2
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: -750.320490563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8095 -3.3480 3.1613 4.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3664 -98.2571 -104.8695 6.9766 -7.3638 2.0043

JOB |

Energies

Energy Value Units
SCF Done: -750.320499209 Eh
Zero-point correction 0.322084 Eh
Thermal correction to Energy 0.341107 Eh
Thermal correction to Enthalpy 0.342051 Eh
Thermal correction to Gibbs Free Energy 0.273057 Eh
Sum of electronic and zero-point Energies -749.998415 Eh
Sum of electronic and thermal Energies -749.979392 Eh
Sum of electronic and thermal Enthalpies -749.978448 Eh
Sum of electronic and thermal Free Energies -750.047443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7926 3.4825 -3.0224 4.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4426 -98.1714 -104.9097 -6.4128 6.4196 2.2859

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