GENERAL INFO

Title: 000016516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -881.617791124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -4.4495 -2.5061 5.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4278 -118.5287 -121.0325 7.6660 9.3193 4.0091

JOB |

Energies

Energy Value Units
SCF Done: -881.617781490 Eh
Zero-point correction 0.349703 Eh
Thermal correction to Energy 0.370725 Eh
Thermal correction to Enthalpy 0.371669 Eh
Thermal correction to Gibbs Free Energy 0.295893 Eh
Sum of electronic and zero-point Energies -881.268078 Eh
Sum of electronic and thermal Energies -881.247057 Eh
Sum of electronic and thermal Enthalpies -881.246113 Eh
Sum of electronic and thermal Free Energies -881.321888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2099 5.0684 0.5952 5.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9124 -116.5152 -124.2068 12.0910 -3.1851 -1.2505

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