GENERAL INFO

Title: 000186124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -917.353957631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4076 0.9313 0.1888 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8781 -108.7457 -129.8795 -6.9642 5.8170 -0.6146

JOB |

Energies

Energy Value Units
SCF Done: -917.353968053 Eh
Zero-point correction 0.314823 Eh
Thermal correction to Energy 0.332435 Eh
Thermal correction to Enthalpy 0.333379 Eh
Thermal correction to Gibbs Free Energy 0.268955 Eh
Sum of electronic and zero-point Energies -917.039145 Eh
Sum of electronic and thermal Energies -917.021533 Eh
Sum of electronic and thermal Enthalpies -917.020589 Eh
Sum of electronic and thermal Free Energies -917.085013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4236 0.8611 -0.2259 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9294 -109.0850 -129.9509 6.9183 5.5098 0.0248

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