GENERAL INFO

Title: 000011073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -919.757997278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3621 1.9039 -1.8395 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2692 -126.3066 -127.1825 -11.7835 3.8754 -2.4348

JOB |

Energies

Energy Value Units
SCF Done: -919.757954981 Eh
Zero-point correction 0.357821 Eh
Thermal correction to Energy 0.379278 Eh
Thermal correction to Enthalpy 0.380222 Eh
Thermal correction to Gibbs Free Energy 0.303915 Eh
Sum of electronic and zero-point Energies -919.400134 Eh
Sum of electronic and thermal Energies -919.378677 Eh
Sum of electronic and thermal Enthalpies -919.377733 Eh
Sum of electronic and thermal Free Energies -919.454040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1729 2.8375 -0.4392 4.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9427 -125.3777 -129.5003 6.9520 -3.0965 -0.4728

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