GENERAL INFO

Title: 000121336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.207347794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8757 0.0416 -0.5119 5.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7371 -118.9255 -123.7876 -14.5845 -5.0528 0.5151

JOB |

Energies

Energy Value Units
SCF Done: -975.207363429 Eh
Zero-point correction 0.308419 Eh
Thermal correction to Energy 0.326420 Eh
Thermal correction to Enthalpy 0.327364 Eh
Thermal correction to Gibbs Free Energy 0.262764 Eh
Sum of electronic and zero-point Energies -974.898944 Eh
Sum of electronic and thermal Energies -974.880943 Eh
Sum of electronic and thermal Enthalpies -974.879999 Eh
Sum of electronic and thermal Free Energies -974.944600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8610 0.4554 0.4734 5.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0445 -121.1514 -123.8555 16.6514 -5.0363 0.0536

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