GENERAL INFO

Title: 000223626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.590070970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0372 -0.3746 0.6035 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2396 -103.0214 -123.2477 -11.1846 -11.6294 -5.2453

JOB |

Energies

Energy Value Units
SCF Done: -901.590061011 Eh
Zero-point correction 0.340117 Eh
Thermal correction to Energy 0.360439 Eh
Thermal correction to Enthalpy 0.361383 Eh
Thermal correction to Gibbs Free Energy 0.286646 Eh
Sum of electronic and zero-point Energies -901.249944 Eh
Sum of electronic and thermal Energies -901.229622 Eh
Sum of electronic and thermal Enthalpies -901.228678 Eh
Sum of electronic and thermal Free Energies -901.303415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0967 0.0168 0.1476 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9354 -105.9372 -120.0045 -14.2867 9.3798 5.8341

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