GENERAL INFO

Title: 000127404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66653
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: -881.647150301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0870 3.6653 -0.8919 3.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9974 -111.0871 -120.9968 1.1537 3.3617 7.4008

JOB |

Energies

Energy Value Units
SCF Done: -881.647153668 Eh
Zero-point correction 0.351014 Eh
Thermal correction to Energy 0.371385 Eh
Thermal correction to Enthalpy 0.372329 Eh
Thermal correction to Gibbs Free Energy 0.299745 Eh
Sum of electronic and zero-point Energies -881.296140 Eh
Sum of electronic and thermal Energies -881.275769 Eh
Sum of electronic and thermal Enthalpies -881.274824 Eh
Sum of electronic and thermal Free Energies -881.347408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5752 -3.5918 -0.1647 3.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8118 -114.0377 -117.7262 -0.7879 -4.9118 -8.1708

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