GENERAL INFO

Title: 000090433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 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: -863.245334975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1964 -1.7788 -0.5443 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3435 -123.9930 -119.0162 2.1757 4.8405 -2.0607

JOB |

Energies

Energy Value Units
SCF Done: -863.245355876 Eh
Zero-point correction 0.319033 Eh
Thermal correction to Energy 0.338193 Eh
Thermal correction to Enthalpy 0.339137 Eh
Thermal correction to Gibbs Free Energy 0.268135 Eh
Sum of electronic and zero-point Energies -862.926323 Eh
Sum of electronic and thermal Energies -862.907163 Eh
Sum of electronic and thermal Enthalpies -862.906219 Eh
Sum of electronic and thermal Free Energies -862.977221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1938 -1.4755 -1.1409 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6972 -122.1537 -120.9418 1.0159 4.6422 -3.0657

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