GENERAL INFO

Title: 000007031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 1
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: -843.397162528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 5.7459 -2.6151 6.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5428 -120.6870 -122.5883 0.2201 4.0992 0.7133

JOB |

Energies

Energy Value Units
SCF Done: -843.397190342 Eh
Zero-point correction 0.330798 Eh
Thermal correction to Energy 0.350785 Eh
Thermal correction to Enthalpy 0.351729 Eh
Thermal correction to Gibbs Free Energy 0.281245 Eh
Sum of electronic and zero-point Energies -843.066392 Eh
Sum of electronic and thermal Energies -843.046405 Eh
Sum of electronic and thermal Enthalpies -843.045461 Eh
Sum of electronic and thermal Free Energies -843.115945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -6.3145 0.0126 6.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4005 -122.3064 -121.8271 0.0359 -2.7494 -0.0166

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