GENERAL INFO

Title: 000016878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.420686686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 1.0503 1.3221 2.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1700 -110.9802 -111.9232 -9.1112 -5.8523 -2.4008

JOB |

Energies

Energy Value Units
SCF Done: -825.420635315 Eh
Zero-point correction 0.326509 Eh
Thermal correction to Energy 0.345538 Eh
Thermal correction to Enthalpy 0.346483 Eh
Thermal correction to Gibbs Free Energy 0.277575 Eh
Sum of electronic and zero-point Energies -825.094126 Eh
Sum of electronic and thermal Energies -825.075097 Eh
Sum of electronic and thermal Enthalpies -825.074153 Eh
Sum of electronic and thermal Free Energies -825.143061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4673 -1.2061 -1.1731 2.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6218 -111.8417 -111.4106 9.0764 5.4412 -2.4886

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