GENERAL INFO

Title: 000162321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -826.380911060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2600 0.4602 1.2792 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4668 -100.8840 -113.4326 1.5068 -3.7283 1.5880

JOB |

Energies

Energy Value Units
SCF Done: -826.380909713 Eh
Zero-point correction 0.335231 Eh
Thermal correction to Energy 0.354406 Eh
Thermal correction to Enthalpy 0.355350 Eh
Thermal correction to Gibbs Free Energy 0.287161 Eh
Sum of electronic and zero-point Energies -826.045678 Eh
Sum of electronic and thermal Energies -826.026503 Eh
Sum of electronic and thermal Enthalpies -826.025559 Eh
Sum of electronic and thermal Free Energies -826.093748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5386 0.3071 1.2374 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8181 -104.8083 -114.2189 -2.2722 2.3619 2.1361

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