GENERAL INFO

Title: 000282944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.798830557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2425 0.1814 0.0671 0.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2100 -113.5730 -130.1138 3.0105 4.0493 1.2778

JOB |

Energies

Energy Value Units
SCF Done: -828.798813211 Eh
Zero-point correction 0.383355 Eh
Thermal correction to Energy 0.402174 Eh
Thermal correction to Enthalpy 0.403118 Eh
Thermal correction to Gibbs Free Energy 0.336189 Eh
Sum of electronic and zero-point Energies -828.415459 Eh
Sum of electronic and thermal Energies -828.396639 Eh
Sum of electronic and thermal Enthalpies -828.395695 Eh
Sum of electronic and thermal Free Energies -828.462624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2417 -0.1795 0.0744 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2187 -113.6546 -129.9498 2.9166 -4.3830 -1.8007

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