GENERAL INFO

Title: 000201972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.578492388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2073 0.4108 5.1434 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7798 -112.1687 -116.5874 -4.0908 8.8811 -3.5274

JOB |

Energies

Energy Value Units
SCF Done: -827.578420528 Eh
Zero-point correction 0.353111 Eh
Thermal correction to Energy 0.375401 Eh
Thermal correction to Enthalpy 0.376345 Eh
Thermal correction to Gibbs Free Energy 0.297819 Eh
Sum of electronic and zero-point Energies -827.225310 Eh
Sum of electronic and thermal Energies -827.203019 Eh
Sum of electronic and thermal Enthalpies -827.202075 Eh
Sum of electronic and thermal Free Energies -827.280602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 -4.0463 3.2797 5.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1738 -112.6155 -117.7678 -9.2154 1.0083 4.3970

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